[2-[2-(1H-indol-3-yl)ethylamino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[2-(1H-indol-3-yl)ethylamino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[2-(1H-indol-3-yl)ethylamino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[2-(1H-indol-3-yl)ethylamino]-2-keto-ethyl] ester Formula: C20H19N3O5S MolecularWeight: 413.44696

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NCCC2=CNC3=CC=CC=C32)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NCCC2=CNC3=CC=CC=C32)[N+](=O)[O-]

InChI

InChI=1S/C20H19N3O5S/c1-29-18-7-6-13(10-17(18)23(26)27)20(25)28-12-19(24)21-9-8-14-11-22-16-5-3-2-4-15(14)16/h2-7,10-11,22H,8-9,12H2,1H3,(H,21,24)