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

• ChemBase ID: 185055
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H20N2O4/c1-25-16-8-7-11(9-17(16)26-2)18-19-13(10-15(22-18)20(23)24)12-5-3-4-6-14(12)21-19/h3-9,15,18,21-22H,10H2,1-2H3,(H,23,24)
• InChIKey: JLKKXFLIQLNLAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240965
• PubChem CID: 262698

CALCULATED PROPERTIES

• Acid pKa: 1.4695514
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.28256348
• LogD (pH = 7.4): 0.22448671
• Log P: 0.2830405
• Molar Refractivity: 96.6187 cm^3
• Polarizability: 38.822845 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds