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

• ChemBase ID: 221185
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)c1ccncc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1ccncc1
• InChI: InChI=1S/C18H17N3O2/c1-23-13-2-3-16-14(10-13)15-11-21(9-6-17(15)20-16)18(22)12-4-7-19-8-5-12/h2-5,7-8,10,20H,6,9,11H2,1H3
• InChIKey: HCIBAQLGKRANNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277095
• PubChem CID: 4838546

CALCULATED PROPERTIES

• Acid pKa: 15.842737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4475114
• LogD (pH = 7.4): 1.4502823
• Log P: 1.4503179
• Molar Refractivity: 88.2327 cm^3
• Polarizability: 34.368774 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds