3-[1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridine

• ChemBase ID: 387284
• Molecular Formular: C23H18ClN3O
• Molecular Mass: 387.86152
• Monoisotopic Mass: 387.11383989
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(Cl)ccc1)C(=O)c1cnccc1
• Canonical SMILES: Clc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cccnc1
• InChI: InChI=1S/C23H18ClN3O/c24-17-7-3-5-15(13-17)22-21-19(18-8-1-2-9-20(18)26-21)10-12-27(22)23(28)16-6-4-11-25-14-16/h1-9,11,13-14,22,26H,10,12H2
• InChIKey: CJEYGRYMNXUKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridine
• IUPAC Traditional name: 3-[1-(3-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridine
• Synonyms: 1-(3-chlorophenyl)-2-(3-pyridinylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 4.2201033
• LogD (pH = 7.4): 4.2249136
• Log P: 4.2249756
• Molar Refractivity: 110.7467 cm^3
• Polarizability: 43.312542 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.18002
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 1
• Log P: 4.24
• LOG S: -6.21
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2