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

• ChemBase ID: 184157
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H18N2O3/c1-24-12-6-4-5-11(9-12)17-18-14(10-16(21-17)19(22)23)13-7-2-3-8-15(13)20-18/h2-9,16-17,20-21H,10H2,1H3,(H,22,23)
• InChIKey: PVTSPWQHECKMLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240067
• PubChem CID: 629457

CALCULATED PROPERTIES

• Acid pKa: 1.7610103
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.44408628
• LogD (pH = 7.4): 0.39451814
• Log P: 0.44440743
• Molar Refractivity: 90.1555 cm^3
• Polarizability: 36.31261 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds