3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyridine

• ChemBase ID: 221724
• Molecular Formular: C17H15N3O
• Molecular Mass: 277.3205
• Monoisotopic Mass: 277.12151212
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2cnccc2)C1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)c1cccnc1
• InChI: InChI=1S/C17H15N3O/c21-17(12-4-3-8-18-10-12)20-9-7-16-14(11-20)13-5-1-2-6-15(13)19-16/h1-6,8,10,19H,7,9,11H2
• InChIKey: XCYOKHUFNUBDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyridine
• IUPAC Traditional name: 3-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyridine

Database IDs

• PubChem SID: 164277634
• PubChem CID: 24016319

CALCULATED PROPERTIES

• Acid pKa: 15.514107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6030698
• LogD (pH = 7.4): 1.6079267
• Log P: 1.6079891
• Molar Refractivity: 81.7695 cm^3
• Polarizability: 31.869738 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds