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

• ChemBase ID: 225616
• Molecular Formular: C17H15N3O
• Molecular Mass: 277.3205
• Monoisotopic Mass: 277.12151212
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)c1ccccn1
• InChI: InChI=1S/C17H15N3O/c21-17(16-7-3-4-9-18-16)20-10-8-15-13(11-20)12-5-1-2-6-14(12)19-15/h1-7,9,19H,8,10-11H2
• InChIKey: CEVDXBXXEDEDBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281526
• PubChem CID: 41267642

CALCULATED PROPERTIES

• Acid pKa: 15.514096
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9938241
• LogD (pH = 7.4): 1.9938393
• Log P: 1.9938394
• Molar Refractivity: 81.3975 cm^3
• Polarizability: 31.874876 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