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

• ChemBase ID: 188479
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(O)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2ccccc2O)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H16N2O3/c21-15-8-4-2-6-11(15)16-17-12(9-14(20-16)18(22)23)10-5-1-3-7-13(10)19-17/h1-8,14,16,19-21H,9H2,(H,22,23)
• InChIKey: OBBYLBAQSYGCOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244389
• PubChem CID: 2829103

CALCULATED PROPERTIES

• Acid pKa: 1.7275989
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.2906202
• LogD (pH = 7.4): 0.22107847
• Log P: 0.29114223
• Molar Refractivity: 85.6732 cm^3
• Polarizability: 34.39576 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds