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

• ChemBase ID: 184172
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H18N2O3/c1-24-16-9-5-3-7-12(16)17-18-13(10-15(21-17)19(22)23)11-6-2-4-8-14(11)20-18/h2-9,15,17,20-21H,10H2,1H3,(H,22,23)
• InChIKey: GNWJPUGGMNOAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240082
• PubChem CID: 2828647

CALCULATED PROPERTIES

• Acid pKa: 1.7715677
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.45839447
• LogD (pH = 7.4): 0.3394846
• Log P: 0.45947742
• Molar Refractivity: 90.1555 cm^3
• Polarizability: 36.312862 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