[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [(1S)-1-methyl-2-(2-methyl-1H-indol-3-yl)-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [(1S)-2-keto-1-methyl-2-(2-methyl-1H-indol-3-yl)ethyl] ester Formula: C20H18N2O5S MolecularWeight: 398.43232

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=CC=CC=C2N1)C(=O)C(C)OC(=O)C3=CC(=C(C=C3)SC)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C2=CC=CC=C2N1)C(=O)[C@H](C)OC(=O)C3=CC(=C(C=C3)SC)[N+](=O)[O-]

InChI

InChI=1S/C20H18N2O5S/c1-11-18(14-6-4-5-7-15(14)21-11)19(23)12(2)27-20(24)13-8-9-17(28-3)16(10-13)22(25)26/h4-10,12,21H,1-3H3/t12-/m0/s1