2-[[1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]carbamoyl]benzoic acid

Systemtic Name: 2-[[1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]carbamoyl]benzoic acid Openeye Name: 2-[[2-(cyanomethylamino)-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]benzoic acid CAS Name: 2-[[[1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-oxomethyl]benzoic acid IUPAC Name: 2-[[1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]benzoic acid Traditional Name: 2-[[2-(cyanomethylamino)-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]benzoic acid Formula: C21H18N4O4 MolecularWeight: 390.39202

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NCC#N)NC(=O)C3=CC=CC=C3C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NCC#N)NC(=O)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C21H18N4O4/c22-9-10-23-20(27)18(11-13-12-24-17-8-4-3-5-14(13)17)25-19(26)15-6-1-2-7-16(15)21(28)29/h1-8,12,18,24H,10-11H2,(H,23,27)(H,25,26)(H,28,29)