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

• ChemBase ID: 188166
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(c(c1)OC)O)OC)C(=O)O
• Canonical SMILES: COc1cc(cc(c1O)OC)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H20N2O5/c1-26-15-7-10(8-16(27-2)19(15)23)17-18-12(9-14(22-17)20(24)25)11-5-3-4-6-13(11)21-18/h3-8,14,17,21-23H,9H2,1-2H3,(H,24,25)
• InChIKey: SDMYZAFOXJKZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244076
• PubChem CID: 3276434

CALCULATED PROPERTIES

• Acid pKa: 1.4265695
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.020140806
• LogD (pH = 7.4): -0.101988174
• Log P: -0.01941579
• Molar Refractivity: 98.5996 cm^3
• Polarizability: 39.43048 Å^3
• Polar Surface Area: 103.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds