3-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyridine

• ChemBase ID: 221704
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)c1cnccc1)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1cccnc1
• InChI: InChI=1S/C18H17N3O2/c1-23-13-4-5-16-14(9-13)15-11-21(8-6-17(15)20-16)18(22)12-3-2-7-19-10-12/h2-5,7,9-10,20H,6,8,11H2,1H3
• InChIKey: CVAJBMAJGCYEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277614
• PubChem CID: 4839409

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.4453984
• LogD (pH = 7.4): 1.4502555
• Log P: 1.4503179
• Molar Refractivity: 88.2327 cm^3
• Polarizability: 34.36941 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.842737
• H Acceptors: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds