1-[1-(3-chloranyl-5-oxidanyl-phenyl)-2-oxidanyl-2-oxidanylidene-ethyl]-2-methyl-1-(2-methylpropyl)indol-1-ium-3-carboxylic acid

Systemtic Name: 1-[1-(3-chloranyl-5-oxidanyl-phenyl)-2-oxidanyl-2-oxidanylidene-ethyl]-2-methyl-1-(2-methylpropyl)indol-1-ium-3-carboxylic acid Openeye Name: 1-[1-(3-chloro-5-hydroxy-phenyl)-2-hydroxy-2-oxo-ethyl]-1-isobutyl-2-methyl-indol-1-ium-3-carboxylic acid CAS Name: 1-[1-(3-chloro-5-hydroxyphenyl)-2-hydroxy-2-oxoethyl]-2-methyl-1-(2-methylpropyl)-3-indol-1-iumcarboxylic acid IUPAC Name: 1-[1-(3-chloro-5-hydroxyphenyl)-2-hydroxy-2-oxoethyl]-2-methyl-1-(2-methylpropyl)indol-1-ium-3-carboxylic acid Traditional Name: 1-[1-(3-chloro-5-hydroxy-phenyl)-2-hydroxy-2-keto-ethyl]-1-isobutyl-2-methyl-indol-1-ium-3-carboxylic acid Formula: C22H23ClNO5+ MolecularWeight: 416.87472

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=CC=CC=C2[N+]1(CC(C)C)C(C3=CC(=CC(=C3)Cl)O)C(=O)O)C(=O)O

Isomeric SMILES

CC1=C(C2=CC=CC=C2[N+]1(CC(C)C)C(C3=CC(=CC(=C3)Cl)O)C(=O)O)C(=O)O

InChI

InChI=1S/C22H22ClNO5/c1-12(2)11-24(20(22(28)29)14-8-15(23)10-16(25)9-14)13(3)19(21(26)27)17-6-4-5-7-18(17)24/h4-10,12,20H,11H2,1-3H3,(H2-,25,26,27,28,29)/p+1