4-[[3-[(E)-1,4-bis(oxidanyl)-3,4-bis(oxidanylidene)but-1-en-2-yl]-5-chloranyl-indol-1-yl]methyl]benzoic acid

Systemtic Name: 4-[[3-[(E)-1,4-bis(oxidanyl)-3,4-bis(oxidanylidene)but-1-en-2-yl]-5-chloranyl-indol-1-yl]methyl]benzoic acid Openeye Name: 4-[[5-chloro-3-[(1E)-3-hydroxy-1-(hydroxymethylene)-2,3-dioxo-propyl]indol-1-yl]methyl]benzoic acid CAS Name: 4-[[5-chloro-3-[(E)-1,4-dihydroxy-3,4-dioxobut-1-en-2-yl]-1-indolyl]methyl]benzoic acid IUPAC Name: 4-[[5-chloro-3-[(E)-1,4-dihydroxy-3,4-dioxobut-1-en-2-yl]indol-1-yl]methyl]benzoic acid Traditional Name: 4-[[5-chloro-3-[(E)-2-hydroxy-1-oxalo-vinyl]indol-1-yl]methyl]benzoic acid Formula: C20H14ClNO6 MolecularWeight: 399.78126

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CN2C=C(C3=C2C=CC(=C3)Cl)C(=CO)C(=O)C(=O)O)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1CN2C=C(C3=C2C=CC(=C3)Cl)/C(=C\O)/C(=O)C(=O)O)C(=O)O

InChI

InChI=1S/C20H14ClNO6/c21-13-5-6-17-14(7-13)15(16(10-23)18(24)20(27)28)9-22(17)8-11-1-3-12(4-2-11)19(25)26/h1-7,9-10,23H,8H2,(H,25,26)(H,27,28)/b16-10+