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

• ChemBase ID: 225605
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)c1ncccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1ccccn1
• InChI: InChI=1S/C18H17N3O2/c1-23-12-5-6-15-13(10-12)14-11-21(9-7-16(14)20-15)18(22)17-4-2-3-8-19-17/h2-6,8,10,20H,7,9,11H2,1H3
• InChIKey: HVRDJMOLGPXPIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281515
• PubChem CID: 71753389

CALCULATED PROPERTIES

• Acid pKa: 15.842726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8361529
• LogD (pH = 7.4): 1.8361679
• Log P: 1.8361682
• Molar Refractivity: 87.8607 cm^3
• Polarizability: 34.374474 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