2-[3-(1H-indol-3-ylmethyl)-6-oxidanylidene-11-propyl-benzo[b][1,4]benzodiazepin-5-yl]ethanoic acid

Systemtic Name: 2-[3-(1H-indol-3-ylmethyl)-6-oxidanylidene-11-propyl-benzo[b][1,4]benzodiazepin-5-yl]ethanoic acid Openeye Name: 2-[3-(1H-indol-3-ylmethyl)-6-oxo-11-propyl-benzo[b][1,4]benzodiazepin-5-yl]acetic acid CAS Name: 2-[3-(1H-indol-3-ylmethyl)-6-oxo-11-propyl-5-benzo[b][1,4]benzodiazepinyl]acetic acid IUPAC Name: 2-[3-(1H-indol-3-ylmethyl)-6-oxo-11-propylbenzo[b][1,4]benzodiazepin-5-yl]acetic acid Traditional Name: 2-[3-(1H-indol-3-ylmethyl)-6-keto-11-propyl-benzo[b][1,4]benzodiazepin-5-yl]acetic acid Formula: C27H25N3O3 MolecularWeight: 439.5057

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C=C(C=C2)CC3=CNC4=CC=CC=C43)N(C(=O)C5=CC=CC=C51)CC(=O)O

Isomeric SMILES

CCCN1C2=C(C=C(C=C2)CC3=CNC4=CC=CC=C43)N(C(=O)C5=CC=CC=C51)CC(=O)O

InChI

InChI=1S/C27H25N3O3/c1-2-13-29-23-10-6-4-8-21(23)27(33)30(17-26(31)32)25-15-18(11-12-24(25)29)14-19-16-28-22-9-5-3-7-20(19)22/h3-12,15-16,28H,2,13-14,17H2,1H3,(H,31,32)