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

Systemtic Name: 3-[2,4-dimethyl-5-[[2-oxidanylidene-5-(phenylmethyl)sulfonyl-3H-indol-1-ium-1-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid Openeye Name: 3-[5-[(5-benzylsulfonyl-2-oxo-indolin-1-ium-1-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid CAS Name: 3-[2,4-dimethyl-5-[[2-oxo-5-(phenylmethyl)sulfonyl-3H-indol-1-ium-1-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid IUPAC Name: 3-[5-[(5-benzylsulfonyl-2-oxo-3H-indol-1-ium-1-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid Traditional Name: 3-[5-[(5-benzylsulfonyl-2-keto-indolin-1-ium-1-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propionic acid Formula: C25H25N2O5S+ MolecularWeight: 465.5414

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H24N2O5S/c1-16-21(9-11-25(29)30)17(2)26-22(16)14-27-23-10-8-20(12-19(23)13-24(27)28)33(31,32)15-18-6-4-3-5-7-18/h3-8,10,12,14H,9,11,13,15H2,1-2H3,(H,29,30)/p+1