2-(naphthalene-2-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 187007
• Molecular Formular: C22H18N2O
• Molecular Mass: 326.39112
• Monoisotopic Mass: 326.14191321
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2cc3c(cc2)cccc3)C1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H18N2O/c25-22(17-10-9-15-5-1-2-6-16(15)13-17)24-12-11-21-19(14-24)18-7-3-4-8-20(18)23-21/h1-10,13,23H,11-12,14H2
• InChIKey: GULUFSIPGIDWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalene-2-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 2-(naphthalene-2-carbonyl)-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164242917
• PubChem CID: 685961

CALCULATED PROPERTIES

• Acid pKa: 15.514107
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.815138
• LogD (pH = 7.4): 3.8151383
• Log P: 3.8151383
• Molar Refractivity: 100.3766 cm^3
• Polarizability: 40.400158 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds