[1-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate

Systemtic Name: [1-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [2-(1H-indol-3-yl)-1-methyl-2-oxo-ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate CAS Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrobenzoic acid [1-(1H-indol-3-yl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate Traditional Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzoic acid [2-(1H-indol-3-yl)-2-keto-1-methyl-ethyl] ester Formula: C21H17N5O5S MolecularWeight: 451.45518

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C1=CNC2=CC=CC=C21)OC(=O)C3=CC(=C(C=C3)SC4=NN=CN4C)[N+](=O)[O-]

Isomeric SMILES

CC(C(=O)C1=CNC2=CC=CC=C21)OC(=O)C3=CC(=C(C=C3)SC4=NN=CN4C)[N+](=O)[O-]

InChI

InChI=1S/C21H17N5O5S/c1-12(19(27)15-10-22-16-6-4-3-5-14(15)16)31-20(28)13-7-8-18(17(9-13)26(29)30)32-21-24-23-11-25(21)2/h3-12,22H,1-2H3