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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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