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

Systemtic Name: 4-(2-carboxyethyl)-3-methyl-5-[[2-oxidanylidene-5-(phenylmethyl)sulfonyl-3H-indol-1-ium-1-ylidene]methyl]-1H-pyrrole-2-carboxylic acid Openeye Name: 5-[(5-benzylsulfonyl-2-oxo-indolin-1-ium-1-ylidene)methyl]-4-(2-carboxyethyl)-3-methyl-1H-pyrrole-2-carboxylic acid CAS Name: 4-(2-carboxyethyl)-3-methyl-5-[[2-oxo-5-(phenylmethyl)sulfonyl-3H-indol-1-ium-1-ylidene]methyl]-1H-pyrrole-2-carboxylic acid IUPAC Name: 5-[(5-benzylsulfonyl-2-oxo-3H-indol-1-ium-1-ylidene)methyl]-4-(2-carboxyethyl)-3-methyl-1H-pyrrole-2-carboxylic acid Traditional Name: 5-[(5-benzylsulfonyl-2-keto-indolin-1-ium-1-ylidene)methyl]-4-(2-carboxyethyl)-3-methyl-1H-pyrrole-2-carboxylic acid Formula: C25H23N2O7S+ MolecularWeight: 495.52432

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(NC(=C1CCC(=O)O)C=[N+]2C(=O)CC3=C2C=CC(=C3)S(=O)(=O)CC4=CC=CC=C4)C(=O)O

Isomeric SMILES

CC1=C(NC(=C1CCC(=O)O)C=[N+]2C(=O)CC3=C2C=CC(=C3)S(=O)(=O)CC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C25H22N2O7S/c1-15-19(8-10-23(29)30)20(26-24(15)25(31)32)13-27-21-9-7-18(11-17(21)12-22(27)28)35(33,34)14-16-5-3-2-4-6-16/h2-7,9,11,13H,8,10,12,14H2,1H3,(H2,29,30,31,32)/p+1