5-[1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridin-2-ol

• ChemBase ID: 450580
• Molecular Formular: C23H18ClN3O2
• Molecular Mass: 403.86092
• Monoisotopic Mass: 403.10875451
• SMILES: c12C(N(C(=O)c3cnc(cc3)O)CCc1c1c([nH]2)cccc1)c1c(Cl)cccc1
• Canonical SMILES: Oc1ccc(cn1)C(=O)N1CCc2c(C1c1ccccc1Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C23H18ClN3O2/c24-18-7-3-1-6-17(18)22-21-16(15-5-2-4-8-19(15)26-21)11-12-27(22)23(29)14-9-10-20(28)25-13-14/h1-10,13,22,26H,11-12H2,(H,25,28)
• InChIKey: BBRQSBOJMXZABK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridin-2-ol
• IUPAC Traditional name: 5-[1-(2-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridin-2-ol
• Synonyms: 5-{[1-(2-chlorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.265312
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.515851
• LogD (pH = 7.4): 4.515283
• Log P: 4.5158677
• Molar Refractivity: 113.0411 cm^3
• Polarizability: 43.912548 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.61
• LOG S: -5.65
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2