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

Systemtic Name: 2-(3-ethoxycarbonyl-1-ethyl-2-methyl-5-oxidanyl-indol-1-ium-1-yl)propanoic acid Openeye Name: 2-(3-ethoxycarbonyl-1-ethyl-5-hydroxy-2-methyl-indol-1-ium-1-yl)propanoic acid CAS Name: 2-(3-ethoxycarbonyl-1-ethyl-5-hydroxy-2-methyl-1-indol-1-iumyl)propanoic acid IUPAC Name: 2-(3-ethoxycarbonyl-1-ethyl-5-hydroxy-2-methylindol-1-ium-1-yl)propanoic acid Traditional Name: 2-(3-carbethoxy-1-ethyl-5-hydroxy-2-methyl-indol-1-ium-1-yl)propionic acid Formula: C17H22NO5+ MolecularWeight: 320.36028

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H21NO5/c1-5-18(11(4)16(20)21)10(3)15(17(22)23-6-2)13-9-12(19)7-8-14(13)18/h7-9,11H,5-6H2,1-4H3,(H-,19,20,21)/p+1