3D structure for 3-(1H-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-indol-3-yl}-1H-pyrrole-2,5-dione (DB07458)

448642
  -OEChem-10311712323D

59 64  0     1  0  0  0  0  0999 V2000
    1.9397   -3.9208    1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299   -0.5161    2.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5210    1.7077    0.8579 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6792   -1.3486    0.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403   -2.4792    1.8624 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    3.0018    1.2962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163    0.3276    0.8490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9189   -0.3550   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2006    0.4707   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449    0.2241    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9794    1.5762    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899   -1.2311    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879    2.4734    2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -1.4544   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669   -1.3653    0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -1.4853    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967   -1.5428   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.5383    0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -1.4793   -2.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -0.5364    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -1.6619   -2.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.8690    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -2.8116    1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -1.5981   -3.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -1.6882   -3.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537   -1.1331    1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    1.6180   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    1.7505    1.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    2.9510    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    1.2860   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508    3.9727   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    2.2974   -2.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    3.6195   -2.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -0.1438    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1275   -1.3932    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4774   -0.3614   -1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3522    0.8913   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0789   -0.1345    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661    0.7088   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    0.7625    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4681    2.5071    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3874    1.2697    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601   -1.8217   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -1.7135    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346    3.4739    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030    2.6183    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3652    1.9920    2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632   -1.2890    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -1.4057   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437   -1.7346   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677   -1.6193   -4.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915   -1.7797   -4.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -3.1495    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    1.6023    2.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341    3.8418    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    0.2607   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    5.0021   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273    2.0471   -3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013    4.3892   -2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 26  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 23  1  0  0  0  0
  5 26  1  0  0  0  0
  5 53  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 55  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 21 25  1  0  0  0  0
 21 50  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 25  2  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 56  1  0  0  0  0
 31 33  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  2  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07458

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C=C(C2=CC=CC=C12)C1=C(C(=O)N([H])C1=O)C1=CN(CC[C@@H]2CCCN2C)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/t17-/m0/s1

> <INCHI_KEY>
LBFDERUQORUFIN-KRWDZBQOSA-N

> <FORMULA>
C27H26N4O2

> <MOLECULAR_WEIGHT>
438.5209

> <EXACT_MASS>
438.205576096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
48.67628203163194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-4-(1H-indol-3-yl)-3-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-1H-indol-3-yl)-2H-pyrrol-2-one

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
1.3153557762013963

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.432049102572414

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.339972603949223

> <JCHEM_PKA_STRONGEST_BASIC>
9.364692037342406

> <JCHEM_POLAR_SURFACE_AREA>
73.62

> <JCHEM_REFRACTIVITY>
129.7427

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-4-(1H-indol-3-yl)-3-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}indol-3-yl)pyrrol-2-one

> <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 3-(1H-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-indol-3-yl}-1H-pyrrole-2,5-dione (DB07458)

Structure for 3-(1H-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-indol-3-yl}-1H-pyrrole-2,5-dione (DB07458)