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

Systemtic Name: 2-(3-chloranyl-5-oxidanyl-phenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-1-ium-1-yl]propanoic acid Openeye Name: 2-(3-chloro-5-hydroxy-phenyl)-2-(3-ethoxycarbonyl-1-isobutyl-2-methyl-indol-1-ium-1-yl)propanoic acid CAS Name: 2-(3-chloro-5-hydroxyphenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)-1-indol-1-iumyl]propanoic acid IUPAC Name: 2-(3-chloro-5-hydroxyphenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-1-ium-1-yl]propanoic acid Traditional Name: 2-(3-carbethoxy-1-isobutyl-2-methyl-indol-1-ium-1-yl)-2-(3-chloro-5-hydroxy-phenyl)propionic acid Formula: C25H29ClNO5+ MolecularWeight: 458.95446

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H28ClNO5/c1-6-32-23(29)22-16(4)27(14-15(2)3,21-10-8-7-9-20(21)22)25(5,24(30)31)17-11-18(26)13-19(28)12-17/h7-13,15H,6,14H2,1-5H3,(H-,28,30,31)/p+1