Molecule ID: 443375

IUPAC Name: N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide

Description: The molecule is an indolecarboxamide obtained by formal condensation of the carboxy group of indole-2-carboxylic acid with the exocyclic amino group of (3S)-3-amino-1-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one. A cholecystokinin antagonist used for treatment of gastrointestinal disorders. It has a role as a cholecystokinin antagonist, a gastrointestinal drug, an antineoplastic agent and an apoptosis inducer. It is a 1,4-benzodiazepinone and an indolecarboxamide.

SMILES: CN1C(=O)[C@@H](N=C(O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21

SELFIES: [C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring1][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=C]

InChI: InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1

Molecular Properties:
- Polar Surface Area: 77.6 Ų
- LogP: 4.2