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

Systemtic Name: 1-[1-(3-hydroxyphenyl)-2-oxidanyl-2-oxidanylidene-ethyl]-2-methyl-1-propan-2-yl-indol-1-ium-3-carboxylic acid Openeye Name: 1-[2-hydroxy-1-(3-hydroxyphenyl)-2-oxo-ethyl]-1-isopropyl-2-methyl-indol-1-ium-3-carboxylic acid CAS Name: 1-[2-hydroxy-1-(3-hydroxyphenyl)-2-oxoethyl]-2-methyl-1-propan-2-yl-3-indol-1-iumcarboxylic acid IUPAC Name: 1-[2-hydroxy-1-(3-hydroxyphenyl)-2-oxoethyl]-2-methyl-1-propan-2-ylindol-1-ium-3-carboxylic acid Traditional Name: 1-[2-hydroxy-1-(3-hydroxyphenyl)-2-keto-ethyl]-1-isopropyl-2-methyl-indol-1-ium-3-carboxylic acid Formula: C21H22NO5+ MolecularWeight: 368.40308

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21NO5/c1-12(2)22(19(21(26)27)14-7-6-8-15(23)11-14)13(3)18(20(24)25)16-9-4-5-10-17(16)22/h4-12,19H,1-3H3,(H2-,23,24,25,26,27)/p+1