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

• ChemBase ID: 377065
• Molecular Formular: C22H21ClN2O
• Molecular Mass: 364.86794
• Monoisotopic Mass: 364.13424098
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(Cl)ccc1)C(=O)C1CCC1
• Canonical SMILES: Clc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C1CCC1
• InChI: InChI=1S/C22H21ClN2O/c23-16-8-4-7-15(13-16)21-20-18(17-9-1-2-10-19(17)24-20)11-12-25(21)22(26)14-5-3-6-14/h1-2,4,7-10,13-14,21,24H,3,5-6,11-12H2
• InChIKey: LGXGZBRNGCNCCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180291
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.812838
• LogD (pH = 7.4): 4.812838
• Log P: 4.812838
• Molar Refractivity: 104.2333 cm^3
• Polarizability: 41.476048 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.81
• LOG S: -5.86
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2