1-(2,5-dimethoxyphenyl)-2-propanoyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 190066
• Molecular Formular: C23H24N2O5
• Molecular Mass: 408.44706
• Monoisotopic Mass: 408.16852188
• SMILES: c12c(CC(N(C1c1c(ccc(c1)OC)OC)C(=O)CC)C(=O)O)c1c([nH]2)cccc1
• Canonical SMILES: COc1ccc(c(c1)C1N(C(=O)CC)C(Cc2c1[nH]c1c2cccc1)C(=O)O)OC
• InChI: InChI=1S/C23H24N2O5/c1-4-20(26)25-18(23(27)28)12-15-14-7-5-6-8-17(14)24-21(15)22(25)16-11-13(29-2)9-10-19(16)30-3/h5-11,18,22,24H,4,12H2,1-3H3,(H,27,28)
• InChIKey: WWDMXHVDNFWRMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxyphenyl)-2-propanoyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1-(2,5-dimethoxyphenyl)-2-propanoyl-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164245976
• PubChem CID: 3451873

CALCULATED PROPERTIES

• Acid pKa: 3.7522974
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3112786
• LogD (pH = 7.4): -0.22408201
• Log P: 3.0595617
• Molar Refractivity: 110.8115 cm^3
• Polarizability: 44.028645 Å^3
• Polar Surface Area: 91.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds