5-chloro-3-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 609193
• Molecular Formular: C20H20ClN3O2
• Molecular Mass: 369.8447
• Monoisotopic Mass: 369.12440458
• SMILES: N1(C(=O)c2c(=O)[nH]cc(c2)Cl)C(c2c(c3c([nH]2)cccc3)CC1)C(C)C
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C20H20ClN3O2/c1-11(2)18-17-14(13-5-3-4-6-16(13)23-17)7-8-24(18)20(26)15-9-12(21)10-22-19(15)25/h3-6,9-11,18,23H,7-8H2,1-2H3,(H,22,25)
• InChIKey: JALMAAYNRRMTCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-chloro-3-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-pyridin-2-one
• Synonyms: 5-chloro-3-[(1-isopropyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)carbonyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.237074
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8402348
• LogD (pH = 7.4): 2.8347516
• Log P: 2.840306
• Molar Refractivity: 102.752 cm^3
• Polarizability: 39.92627 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.08
• LOG S: -4.53
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 2