2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-1-ium-1-yl]-2-(3-hydroxyphenyl)propanoic acid

Systemtic Name: 2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-1-ium-1-yl]-2-(3-hydroxyphenyl)propanoic acid Openeye Name: 2-(3-ethoxycarbonyl-1-isobutyl-2-methyl-indol-1-ium-1-yl)-2-(3-hydroxyphenyl)propanoic acid CAS Name: 2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)-1-indol-1-iumyl]-2-(3-hydroxyphenyl)propanoic acid IUPAC Name: 2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-1-ium-1-yl]-2-(3-hydroxyphenyl)propanoic acid Traditional Name: 2-(3-carbethoxy-1-isobutyl-2-methyl-indol-1-ium-1-yl)-2-(3-hydroxyphenyl)propionic acid Formula: C25H30NO5+ MolecularWeight: 424.5094

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H29NO5/c1-6-31-23(28)22-17(4)26(15-16(2)3,21-13-8-7-12-20(21)22)25(5,24(29)30)18-10-9-11-19(27)14-18/h7-14,16H,6,15H2,1-5H3,(H-,27,29,30)/p+1