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

• ChemBase ID: 187251
• Molecular Formular: C22H18N2O2
• Molecular Mass: 342.39052
• Monoisotopic Mass: 342.13682783
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c2c(ccc1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2cccc3c2cccc3)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H18N2O2/c25-22(26)19-12-17-15-9-3-4-11-18(15)23-21(17)20(24-19)16-10-5-7-13-6-1-2-8-14(13)16/h1-11,19-20,23-24H,12H2,(H,25,26)
• InChIKey: VZLUBLQTLIFDKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243161
• PubChem CID: 3555356

CALCULATED PROPERTIES

• Acid pKa: 2.077946
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5894383
• LogD (pH = 7.4): 1.5704204
• Log P: 1.589314
• Molar Refractivity: 100.1425 cm^3
• Polarizability: 41.397503 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds