3D structure for ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate (DB08691)

44237094
  -OEChem-10051721253D

35 36  0     0  0  0  0  0  0999 V2000
   -2.9715   -2.9229    0.2545 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3759   -0.9661   -0.5259 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6977   -1.5285   -0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308   -0.0885    1.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082   -1.2573    0.3914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    3.4194    1.6557 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    2.3678   -1.8227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151   -0.6750    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    0.6816   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    0.8920    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881   -0.3183    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915   -1.2395   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    1.5175   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321   -2.6520    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    2.1132   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -0.6038    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481   -0.3908   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339    0.9668   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177    3.2192    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689   -1.8974   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121    2.2799   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495   -2.9174   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065    2.5771   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534   -3.2479   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560   -2.8202    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139   -2.9395    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592    1.6232   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    4.1350    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998   -1.0073   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -2.3266    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -3.8042   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057   -2.5066   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936   -3.2228   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    4.3226    2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    2.6629    1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 21  3  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08691

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=C(\C(=C/N)C#N)C2=C(N1C)C(Cl)=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6-

> <INCHI_KEY>
CXJCGSPAPOTTSF-VURMDHGXSA-N

> <FORMULA>
C15H13Cl2N3O2

> <MOLECULAR_WEIGHT>
338.189

> <EXACT_MASS>
337.038482089

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0805044982915254e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
32.76643760853564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-[(1E)-2-amino-1-cyanoeth-1-en-1-yl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.008870693000001

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.0336312721314123

> <JCHEM_POLAR_SURFACE_AREA>
81.03999999999999

> <JCHEM_REFRACTIVITY>
86.60220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate (DB08691)

Structure for ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate (DB08691)