2-[3-ethoxycarbonyl-2-methyl-1-(3-methylbutyl)-5-oxidanyl-indol-1-ium-1-yl]-2-methyl-propanoic acid

Systemtic Name: 2-[3-ethoxycarbonyl-2-methyl-1-(3-methylbutyl)-5-oxidanyl-indol-1-ium-1-yl]-2-methyl-propanoic acid Openeye Name: 2-(3-ethoxycarbonyl-5-hydroxy-1-isopentyl-2-methyl-indol-1-ium-1-yl)-2-methyl-propanoic acid CAS Name: 2-[3-ethoxycarbonyl-5-hydroxy-2-methyl-1-(3-methylbutyl)-1-indol-1-iumyl]-2-methylpropanoic acid IUPAC Name: 2-[3-ethoxycarbonyl-5-hydroxy-2-methyl-1-(3-methylbutyl)indol-1-ium-1-yl]-2-methylpropanoic acid Traditional Name: 2-(3-carbethoxy-5-hydroxy-1-isoamyl-2-methyl-indol-1-ium-1-yl)-2-methyl-propionic acid Formula: C21H30NO5+ MolecularWeight: 376.4666

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C([N+](C2=C1C=C(C=C2)O)(CCC(C)C)C(C)(C)C(=O)O)C

Isomeric SMILES

CCOC(=O)C1=C([N+](C2=C1C=C(C=C2)O)(CCC(C)C)C(C)(C)C(=O)O)C

InChI

InChI=1S/C21H29NO5/c1-7-27-19(24)18-14(4)22(11-10-13(2)3,21(5,6)20(25)26)17-9-8-15(23)12-16(17)18/h8-9,12-13H,7,10-11H2,1-6H3,(H-,23,25,26)/p+1