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

Systemtic Name: 5-[[5-[(4-tert-butylphenyl)methylsulfonyl]-2-oxidanylidene-3H-indol-1-ium-1-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid Openeye Name: 5-[[5-[(4-tert-butylphenyl)methylsulfonyl]-2-oxo-indolin-1-ium-1-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid CAS Name: 5-[[5-[(4-tert-butylphenyl)methylsulfonyl]-2-oxo-3H-indol-1-ium-1-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid IUPAC Name: 5-[[5-[(4-tert-butylphenyl)methylsulfonyl]-2-oxo-3H-indol-1-ium-1-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid Traditional Name: 5-[[5-(4-tert-butylbenzyl)sulfonyl-2-keto-indolin-1-ium-1-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid Formula: C27H29N2O5S+ MolecularWeight: 493.59456

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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=C(C=C4)C(C)(C)C

Isomeric SMILES

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

InChI

InChI=1S/C27H28N2O5S/c1-16-22(28-17(2)25(16)26(31)32)14-29-23-11-10-21(12-19(23)13-24(29)30)35(33,34)15-18-6-8-20(9-7-18)27(3,4)5/h6-12,14H,13,15H2,1-5H3,(H,31,32)/p+1