[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxidanylidene-ethyl] 2-(methylamino)-5-nitro-benzoate

Systemtic Name: [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxidanylidene-ethyl] 2-(methylamino)-5-nitro-benzoate Openeye Name: [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxo-ethyl] 2-(methylamino)-5-nitro-benzoate CAS Name: 2-(methylamino)-5-nitrobenzoic acid [2-[1-(2-cyanoethyl)-3-indolyl]-2-oxoethyl] ester IUPAC Name: [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate Traditional Name: 2-(methylamino)-5-nitro-benzoic acid [2-[1-(2-cyanoethyl)indol-3-yl]-2-keto-ethyl] ester Formula: C21H18N4O5 MolecularWeight: 406.39142

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OCC(=O)C2=CN(C3=CC=CC=C32)CCC#N

Isomeric SMILES

CNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OCC(=O)C2=CN(C3=CC=CC=C32)CCC#N

InChI

InChI=1S/C21H18N4O5/c1-23-18-8-7-14(25(28)29)11-16(18)21(27)30-13-20(26)17-12-24(10-4-9-22)19-6-3-2-5-15(17)19/h2-3,5-8,11-12,23H,4,10,13H2,1H3