2-(1-butan-2-yl-3-ethoxycarbonyl-2-methyl-5-oxidanyl-indol-1-ium-1-yl)-2-methyl-propanoic acid

Systemtic Name: 2-(1-butan-2-yl-3-ethoxycarbonyl-2-methyl-5-oxidanyl-indol-1-ium-1-yl)-2-methyl-propanoic acid Openeye Name: 2-(3-ethoxycarbonyl-5-hydroxy-2-methyl-1-sec-butyl-indol-1-ium-1-yl)-2-methyl-propanoic acid CAS Name: 2-(1-butan-2-yl-3-ethoxycarbonyl-5-hydroxy-2-methyl-1-indol-1-iumyl)-2-methylpropanoic acid IUPAC Name: 2-(1-butan-2-yl-3-ethoxycarbonyl-5-hydroxy-2-methylindol-1-ium-1-yl)-2-methylpropanoic acid Traditional Name: 2-(3-carbethoxy-5-hydroxy-2-methyl-1-sec-butyl-indol-1-ium-1-yl)-2-methyl-propionic acid Formula: C20H28NO5+ MolecularWeight: 362.44002

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)[N+]1(C(=C(C2=C1C=CC(=C2)O)C(=O)OCC)C)C(C)(C)C(=O)O

Isomeric SMILES

CCC(C)[N+]1(C(=C(C2=C1C=CC(=C2)O)C(=O)OCC)C)C(C)(C)C(=O)O

InChI

InChI=1S/C20H27NO5/c1-7-12(3)21(20(5,6)19(24)25)13(4)17(18(23)26-8-2)15-11-14(22)9-10-16(15)21/h9-12H,7-8H2,1-6H3,(H-,22,24,25)/p+1