2-(3-chloranyl-5-oxidanyl-phenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-1-ium-1-yl]ethanoic acid

Systemtic Name: 2-(3-chloranyl-5-oxidanyl-phenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-1-ium-1-yl]ethanoic acid Openeye Name: 2-(3-chloro-5-hydroxy-phenyl)-2-(3-ethoxycarbonyl-1-isobutyl-2-methyl-indol-1-ium-1-yl)acetic acid CAS Name: 2-(3-chloro-5-hydroxyphenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)-1-indol-1-iumyl]acetic acid IUPAC Name: 2-(3-chloro-5-hydroxyphenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-1-ium-1-yl]acetic acid Traditional Name: 2-(3-carbethoxy-1-isobutyl-2-methyl-indol-1-ium-1-yl)-2-(3-chloro-5-hydroxy-phenyl)acetic acid Formula: C24H27ClNO5+ MolecularWeight: 444.92788

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C([N+](C2=CC=CC=C21)(CC(C)C)C(C3=CC(=CC(=C3)Cl)O)C(=O)O)C

Isomeric SMILES

CCOC(=O)C1=C([N+](C2=CC=CC=C21)(CC(C)C)C(C3=CC(=CC(=C3)Cl)O)C(=O)O)C

InChI

InChI=1S/C24H26ClNO5/c1-5-31-24(30)21-15(4)26(13-14(2)3,20-9-7-6-8-19(20)21)22(23(28)29)16-10-17(25)12-18(27)11-16/h6-12,14,22H,5,13H2,1-4H3,(H-,27,28,29)/p+1