sodium 2-[[2-azanyl-3-cyano-1-(3,4-dichlorophenyl)-7a-methyl-5-oxidanylidene-6,7-dihydroindol-7-yl]sulfanyl]ethanesulfonate

Systemtic Name: sodium 2-[[2-azanyl-3-cyano-1-(3,4-dichlorophenyl)-7a-methyl-5-oxidanylidene-6,7-dihydroindol-7-yl]sulfanyl]ethanesulfonate Openeye Name: sodium 2-[[2-amino-3-cyano-1-(3,4-dichlorophenyl)-7a-methyl-5-oxo-6,7-dihydroindol-7-yl]sulfanyl]ethanesulfonate CAS Name: sodium 2-[[2-amino-3-cyano-1-(3,4-dichlorophenyl)-7a-methyl-5-oxo-6,7-dihydroindol-7-yl]thio]ethanesulfonate IUPAC Name: sodium 2-[[2-amino-3-cyano-1-(3,4-dichlorophenyl)-7a-methyl-5-oxo-6,7-dihydroindol-7-yl]sulfanyl]ethanesulfonate Traditional Name: sodium 2-[[2-amino-3-cyano-1-(3,4-dichlorophenyl)-5-keto-7a-methyl-6,7-dihydroindol-7-yl]thio]ethanesulfonate Formula: C18H16Cl2N3NaO4S2 MolecularWeight: 496.36311

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Descriptors Computed from Structure

Canonical SMILES:

CC12C(CC(=O)C=C1C(=C(N2C3=CC(=C(C=C3)Cl)Cl)N)C#N)SCCS(=O)(=O)[O-].[Na+]

Isomeric SMILES

CC12C(CC(=O)C=C1C(=C(N2C3=CC(=C(C=C3)Cl)Cl)N)C#N)SCCS(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C18H17Cl2N3O4S2.Na/c1-18-13(7-11(24)8-16(18)28-4-5-29(25,26)27)12(9-21)17(22)23(18)10-2-3-14(19)15(20)6-10;/h2-3,6-7,16H,4-5,8,22H2,1H3,(H,25,26,27);/q;+1/p-1