4-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-methoxypyridine

• ChemBase ID: 755104
• Molecular Formular: C18H16ClN3O2
• Molecular Mass: 341.79154
• Monoisotopic Mass: 341.09310445
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1cc(ncc1)OC)C2
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C18H16ClN3O2/c1-24-16-9-11(5-7-20-16)18(23)22-8-6-15-13(10-22)12-3-2-4-14(19)17(12)21-15/h2-5,7,9,21H,6,8,10H2,1H3
• InChIKey: ZSSCIKGBGVYMJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-methoxypyridine
• IUPAC Traditional name: 4-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-methoxypyridine
• Synonyms: 6-chloro-2-(2-methoxyisonicotinoyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4271755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6487951
• LogD (pH = 7.4): 2.6488197
• Log P: 2.64882
• Molar Refractivity: 93.351 cm^3
• Polarizability: 36.253338 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -4.54
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2