Molecule ID: 23658622

IUPAC Name: [(5S)-5-(6-bromo-1H-indol-3-yl)-4,5-dihydro-1H-imidazol-2-yl]-(1H-indol-3-yl)methanone

Description: The molecule is a member of the class of imidazolines that is 4,5-dihydro-1H-imidazole which is substituted by a 1H-indole-3-carbonyl group at position 2 and a 6-bromo-1H-indol-3-yl group at position 4S. It is a bisindole alkaloid isolated from the marine sponge, Spongosorites sp. It has a role as an antineoplastic agent and a marine metabolite. It is a bromoindole, a bisindole alkaloid, a member of imidazolines and an aromatic ketone.

SMILES: O=C(C1=N[C@@H](c2c[nH]c3cc(Br)ccc23)CN1)c1c[nH]c2ccccc12

SELFIES: [O][=C][Branch2][Ring1][#Branch2][C][=N][C@@H1][Branch1][P][C][=C][NH1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][N][Ring1][#C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]

InChI: InChI=1S/C20H15BrN4O/c21-11-5-6-13-14(8-23-17(13)7-11)18-10-24-20(25-18)19(26)15-9-22-16-4-2-1-3-12(15)16/h1-9,18,22-23H,10H2,(H,24,25)/t18-/m1/s1

Molecular Properties:
- Polar Surface Area: 73.0 Ų
- LogP: 3.2