Molecule ID: 86289920

IUPAC Name: 9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium;bromide

Description: The molecule is an organic bromide salt having 9-benzyl-2-butyl-1-(2-chlorophenyl)-9H-beta-carbolin-2-ium as the counterion It has a role as an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It contains a DH334(1+).

SMILES: CCCC[n+]1ccc2c3ccccc3n(Cc3ccccc3)c2c1-c1ccccc1Cl.[Br-]

SELFIES: [C][C][C][C][N+1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl].[Br-1]

InChI: InChI=1S/C28H26ClN2.BrH/c1-2-3-18-30-19-17-23-22-13-8-10-16-26(22)31(20-21-11-5-4-6-12-21)28(23)27(30)24-14-7-9-15-25(24)29;/h4-17,19H,2-3,18,20H2,1H3;1H/q+1;/p-1

Molecular Properties:
- Polar Surface Area: 8.8 Ų
- LogP: nan