2,4-dimethyl-5-[[2-oxidanylidene-5-(phenylmethyl)sulfonyl-3H-indol-1-ium-1-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

Systemtic Name: 2,4-dimethyl-5-[[2-oxidanylidene-5-(phenylmethyl)sulfonyl-3H-indol-1-ium-1-ylidene]methyl]-1H-pyrrole-3-carboxylic acid Openeye Name: 5-[(5-benzylsulfonyl-2-oxo-indolin-1-ium-1-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid CAS Name: 2,4-dimethyl-5-[[2-oxo-5-(phenylmethyl)sulfonyl-3H-indol-1-ium-1-ylidene]methyl]-1H-pyrrole-3-carboxylic acid IUPAC Name: 5-[(5-benzylsulfonyl-2-oxo-3H-indol-1-ium-1-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid Traditional Name: 5-[(5-benzylsulfonyl-2-keto-indolin-1-ium-1-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid Formula: C23H21N2O5S+ MolecularWeight: 437.48824

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(NC(=C1C(=O)O)C)C=[N+]2C(=O)CC3=C2C=CC(=C3)S(=O)(=O)CC4=CC=CC=C4

Isomeric SMILES

CC1=C(NC(=C1C(=O)O)C)C=[N+]2C(=O)CC3=C2C=CC(=C3)S(=O)(=O)CC4=CC=CC=C4

InChI

InChI=1S/C23H20N2O5S/c1-14-19(24-15(2)22(14)23(27)28)12-25-20-9-8-18(10-17(20)11-21(25)26)31(29,30)13-16-6-4-3-5-7-16/h3-10,12H,11,13H2,1-2H3,(H,27,28)/p+1