(E)-N-[4-[(1-benzylindol-5-yl)amino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI002492

Name

(E)-N-[4-[(1-benzylindol-5-yl)amino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₃₃H₃₂N₆O₂

Molecular Weight

544.26 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-[(1-benzylindol-5-yl)amino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C33H32N6O2/c1-4-41-31-19-28-27(18-29(31)37-32(40)11-8-15-38(2)3)33(25(20-34)21-35-28)36-26-12-13-30-24(17-26)14-16-39(30)22-23-9-6-5-7-10-23/h5-14,16-19,21H,4,15,22H2,1-3H3,(H,35,36)(H,37,40)/b11-8+

InChI Key

YJFISNXQNZZQFP-DHZHZOJOSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc4c(ccn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

544.26 g/mol

Computed by RDKit

logP

5.69

Computed by ALOGPS

logS

-4.68

Computed by ALOGPS

Heavy Atom Count

41

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

95.21 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.