Molecule ID: 42638980

IUPAC Name: 5-bromo-8-methoxy-1-methyl-9H-pyrido[3,4-b]indole

Description: The molecule is a member of the class of beta-carboline that is 9H-beta-carboline substituted by bromo, methoxy and a methyl group at positions 5, 8 and 1 respectively. It is isolated from a marine bryozoan Pterocella vesiculosa and has been found to exhibit moderate antitumour activity against the P388 murine leukemia cell line. Additionally it shows antimicrobial activity towards the Gram-positive bacterium Bacillus subtilis and the fungi Candida albicans and Trichophyton mentagrophytes. It has a role as a metabolite, an antifungal agent, an antineoplastic agent and an antibacterial agent. It is a member of beta-carbolines, an organobromine compound, an aromatic ether and an alkaloid.

SMILES: COc1ccc(Br)c2c1[nH]c1c(C)nccc12

SELFIES: [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][NH1][C][=C][Branch1][C][C][N][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2]

InChI: InChI=1S/C13H11BrN2O/c1-7-12-8(5-6-15-7)11-9(14)3-4-10(17-2)13(11)16-12/h3-6,16H,1-2H3

Molecular Properties:
- Polar Surface Area: 37.9 Ų
- LogP: 3.4