2-(3-chloranyl-5-oxidanyl-phenyl)-2-(3-ethoxycarbonyl-1,2-dimethyl-indol-1-ium-1-yl)propanoic acid

Systemtic Name: 2-(3-chloranyl-5-oxidanyl-phenyl)-2-(3-ethoxycarbonyl-1,2-dimethyl-indol-1-ium-1-yl)propanoic acid Openeye Name: 2-(3-chloro-5-hydroxy-phenyl)-2-(3-ethoxycarbonyl-1,2-dimethyl-indol-1-ium-1-yl)propanoic acid CAS Name: 2-(3-chloro-5-hydroxyphenyl)-2-(3-ethoxycarbonyl-1,2-dimethyl-1-indol-1-iumyl)propanoic acid IUPAC Name: 2-(3-chloro-5-hydroxyphenyl)-2-(3-ethoxycarbonyl-1,2-dimethylindol-1-ium-1-yl)propanoic acid Traditional Name: 2-(3-carbethoxy-1,2-dimethyl-indol-1-ium-1-yl)-2-(3-chloro-5-hydroxy-phenyl)propionic acid Formula: C22H23ClNO5+ MolecularWeight: 416.87472

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H22ClNO5/c1-5-29-20(26)19-13(2)24(4,18-9-7-6-8-17(18)19)22(3,21(27)28)14-10-15(23)12-16(25)11-14/h6-12H,5H2,1-4H3,(H-,25,27,28)/p+1