1-[2-(4-chloranyl-3-oxidanyl-phenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]-1-ethyl-2-methyl-indol-1-ium-3-carboxylic acid

Systemtic Name: 1-[2-(4-chloranyl-3-oxidanyl-phenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]-1-ethyl-2-methyl-indol-1-ium-3-carboxylic acid Openeye Name: 1-[1-(4-chloro-3-hydroxy-phenyl)-2-hydroxy-1-methyl-2-oxo-ethyl]-1-ethyl-2-methyl-indol-1-ium-3-carboxylic acid CAS Name: 1-[2-(4-chloro-3-hydroxyphenyl)-1-hydroxy-1-oxopropan-2-yl]-1-ethyl-2-methyl-3-indol-1-iumcarboxylic acid IUPAC Name: 1-[2-(4-chloro-3-hydroxyphenyl)-1-hydroxy-1-oxopropan-2-yl]-1-ethyl-2-methylindol-1-ium-3-carboxylic acid Traditional Name: 1-[1-(4-chloro-3-hydroxy-phenyl)-2-hydroxy-2-keto-1-methyl-ethyl]-1-ethyl-2-methyl-indol-1-ium-3-carboxylic acid Formula: C21H21ClNO5+ MolecularWeight: 402.84814

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1(C(=C(C2=CC=CC=C21)C(=O)O)C)C(C)(C3=CC(=C(C=C3)Cl)O)C(=O)O

Isomeric SMILES

CC[N+]1(C(=C(C2=CC=CC=C21)C(=O)O)C)C(C)(C3=CC(=C(C=C3)Cl)O)C(=O)O

InChI

InChI=1S/C21H20ClNO5/c1-4-23(12(2)18(19(25)26)14-7-5-6-8-16(14)23)21(3,20(27)28)13-9-10-15(22)17(24)11-13/h5-11H,4H2,1-3H3,(H2-,24,25,26,27,28)/p+1