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

Systemtic Name: 1-[1-(3-chloranyl-5-oxidanyl-phenyl)-2-oxidanyl-2-oxidanylidene-ethyl]-2-methyl-1-propan-2-yl-indol-1-ium-3-carboxylic acid Openeye Name: 1-[1-(3-chloro-5-hydroxy-phenyl)-2-hydroxy-2-oxo-ethyl]-1-isopropyl-2-methyl-indol-1-ium-3-carboxylic acid CAS Name: 1-[1-(3-chloro-5-hydroxyphenyl)-2-hydroxy-2-oxoethyl]-2-methyl-1-propan-2-yl-3-indol-1-iumcarboxylic acid IUPAC Name: 1-[1-(3-chloro-5-hydroxyphenyl)-2-hydroxy-2-oxoethyl]-2-methyl-1-propan-2-ylindol-1-ium-3-carboxylic acid Traditional Name: 1-[1-(3-chloro-5-hydroxy-phenyl)-2-hydroxy-2-keto-ethyl]-1-isopropyl-2-methyl-indol-1-ium-3-carboxylic acid Formula: C21H21ClNO5+ MolecularWeight: 402.84814

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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)Cl)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)Cl)O)C(=O)O)C(=O)O

InChI

InChI=1S/C21H20ClNO5/c1-11(2)23(19(21(27)28)13-8-14(22)10-15(24)9-13)12(3)18(20(25)26)16-6-4-5-7-17(16)23/h4-11,19H,1-3H3,(H2-,24,25,26,27,28)/p+1