3D structure for 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE (DB07974)

6540268
  -OEChem-10051721123D

61 64  0     0  0  0  0  0  0999 V2000
    8.0477   -3.4366   -1.2745 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -1.1477    0.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814    0.3610   -0.9279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7398   -1.8808   -0.1351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546   -0.4429    0.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987    1.6743    0.5908 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -0.3651    0.9834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -1.7633    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464   -2.4532   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2311   -1.7041    1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961   -1.8529   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514   -1.1291    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9371   -1.3531   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2420   -2.1800   -2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1169   -1.3642    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -0.2246    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    1.1686    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.9974    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548    2.1141   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695    3.3005   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    0.9594    1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751    3.9395    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808    4.6072   -0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271    0.2942    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    5.2291   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345    5.5600   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -1.1012    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5306   -1.6933    1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -1.2138   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960   -2.4186    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054   -1.9392   -1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7335   -2.5416   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -2.3553    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051   -2.3931   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -3.5201   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685   -2.7184    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -1.1033    2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3865   -0.8305   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740   -2.4657   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2694   -1.2072    1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -0.0630    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7803   -0.3131   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    0.3393    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2162   -3.2563   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2466   -1.9500   -2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614   -1.9610   -2.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0490   -0.5738    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2221   -2.3311    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0543   -1.1801   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547    2.0030   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    1.6717    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374    0.2224    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218    3.6932    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    4.8786   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    5.9846   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    6.5693   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094   -0.3230    2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4327   -1.6036    2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653   -0.7778   -1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116   -2.8826    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012   -2.0274   -2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 43  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  7 57  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 25  1  0  0  0  0
 22 53  1  0  0  0  0
 23 26  1  0  0  0  0
 23 54  1  0  0  0  0
 25 26  2  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
 29 31  2  0  0  0  0
 29 59  1  0  0  0  0
 30 32  2  0  0  0  0
 30 60  1  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07974

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BDLMBQRBNPDCSS-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(C)N1CCC(CC1)NC(=O)C1=CC2=C(C=CC=C2)N1CC(=O)NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H29ClN4O2/c1-17(2)29-13-11-21(12-14-29)28-25(32)23-15-18-5-3-4-6-22(18)30(23)16-24(31)27-20-9-7-19(26)8-10-20/h3-10,15,17,21H,11-14,16H2,1-2H3,(H,27,31)(H,28,32)

> <INCHI_KEY>
BDLMBQRBNPDCSS-UHFFFAOYSA-N

> <FORMULA>
C25H29ClN4O2

> <MOLECULAR_WEIGHT>
452.976

> <EXACT_MASS>
452.197903899

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9929350416095759

> <JCHEM_AVERAGE_POLARIZABILITY>
48.523450418590166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[(4-chlorophenyl)carbamoyl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
3.606520346999999

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.981076241661496

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.290607929923517

> <JCHEM_PKA_STRONGEST_BASIC>
9.147842450751188

> <JCHEM_POLAR_SURFACE_AREA>
66.37

> <JCHEM_REFRACTIVITY>
129.679

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE (DB07974)

Structure for 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE (DB07974)