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

Systemtic Name: 5-methyl-2-[[2-oxidanylidene-5-(phenylmethyl)sulfonyl-3H-indol-1-ium-1-ylidene]methyl]-1H-pyrrole-3-carboxylic acid Openeye Name: 2-[(5-benzylsulfonyl-2-oxo-indolin-1-ium-1-ylidene)methyl]-5-methyl-1H-pyrrole-3-carboxylic acid CAS Name: 5-methyl-2-[[2-oxo-5-(phenylmethyl)sulfonyl-3H-indol-1-ium-1-ylidene]methyl]-1H-pyrrole-3-carboxylic acid IUPAC Name: 2-[(5-benzylsulfonyl-2-oxo-3H-indol-1-ium-1-ylidene)methyl]-5-methyl-1H-pyrrole-3-carboxylic acid Traditional Name: 2-[(5-benzylsulfonyl-2-keto-indolin-1-ium-1-ylidene)methyl]-5-methyl-1H-pyrrole-3-carboxylic acid Formula: C22H19N2O5S+ MolecularWeight: 423.46166

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1)C=[N+]2C(=O)CC3=C2C=CC(=C3)S(=O)(=O)CC4=CC=CC=C4)C(=O)O

Isomeric SMILES

CC1=CC(=C(N1)C=[N+]2C(=O)CC3=C2C=CC(=C3)S(=O)(=O)CC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C22H18N2O5S/c1-14-9-18(22(26)27)19(23-14)12-24-20-8-7-17(10-16(20)11-21(24)25)30(28,29)13-15-5-3-2-4-6-15/h2-10,12H,11,13H2,1H3,(H,26,27)/p+1