5-[[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxidanylidene-3H-indol-1-ium-1-ylidene]methyl]-1H-pyrrole-2-carboxylic acid

Systemtic Name: 5-[[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxidanylidene-3H-indol-1-ium-1-ylidene]methyl]-1H-pyrrole-2-carboxylic acid Openeye Name: 5-[[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxo-indolin-1-ium-1-ylidene]methyl]-1H-pyrrole-2-carboxylic acid CAS Name: 5-[[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxo-3H-indol-1-ium-1-ylidene]methyl]-1H-pyrrole-2-carboxylic acid IUPAC Name: 5-[[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxo-3H-indol-1-ium-1-ylidene]methyl]-1H-pyrrole-2-carboxylic acid Traditional Name: 5-[[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-keto-indolin-1-ium-1-ylidene]methyl]-1H-pyrrole-2-carboxylic acid Formula: C23H20N3O5S+ MolecularWeight: 450.487

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=CC4=C(C=C3)[N+](=CC5=CC=C(N5)C(=O)O)C(=O)C4

Isomeric SMILES

C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=CC4=C(C=C3)[N+](=CC5=CC=C(N5)C(=O)O)C(=O)C4

InChI

InChI=1S/C23H19N3O5S/c27-22-12-17-11-19(32(30,31)25-10-9-15-3-1-2-4-16(15)13-25)6-8-21(17)26(22)14-18-5-7-20(24-18)23(28)29/h1-8,11,14H,9-10,12-13H2,(H,28,29)/p+1