[1-(1-ethanoyl-2,3-dihydroindol-5-yl)-1-oxidanylidene-propan-2-yl] 5-methylsulfanyl-2-nitro-benzoate

Systemtic Name: [1-(1-ethanoyl-2,3-dihydroindol-5-yl)-1-oxidanylidene-propan-2-yl] 5-methylsulfanyl-2-nitro-benzoate Openeye Name: [2-(1-acetylindolin-5-yl)-1-methyl-2-oxo-ethyl] 5-methylsulfanyl-2-nitro-benzoate CAS Name: 5-(methylthio)-2-nitrobenzoic acid [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 5-methylsulfanyl-2-nitrobenzoate Traditional Name: 5-(methylthio)-2-nitro-benzoic acid [2-(1-acetylindolin-5-yl)-2-keto-1-methyl-ethyl] ester Formula: C21H20N2O6S MolecularWeight: 428.4583

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C1=CC2=C(C=C1)N(CC2)C(=O)C)OC(=O)C3=C(C=CC(=C3)SC)[N+](=O)[O-]

Isomeric SMILES

CC(C(=O)C1=CC2=C(C=C1)N(CC2)C(=O)C)OC(=O)C3=C(C=CC(=C3)SC)[N+](=O)[O-]

InChI

InChI=1S/C21H20N2O6S/c1-12(29-21(26)17-11-16(30-3)5-7-19(17)23(27)28)20(25)15-4-6-18-14(10-15)8-9-22(18)13(2)24/h4-7,10-12H,8-9H2,1-3H3