2-benzoyl-8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 220764
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1ccccc1
• InChI: InChI=1S/C19H18N2O2/c1-23-14-7-8-17-15(11-14)16-12-21(10-9-18(16)20-17)19(22)13-5-3-2-4-6-13/h2-8,11,20H,9-10,12H2,1H3
• InChIKey: YAMFEEBKNFIQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 2-benzoyl-8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164276674
• PubChem CID: 4868631

CALCULATED PROPERTIES

• Acid pKa: 15.842737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.66799
• LogD (pH = 7.4): 2.6679902
• Log P: 2.6679902
• Molar Refractivity: 90.3896 cm^3
• Polarizability: 35.28383 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds