1-[1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione

• ChemBase ID: 318008
• Molecular Formular: C25H19ClN2O2
• Molecular Mass: 414.88356
• Monoisotopic Mass: 414.11350554
• SMILES: N1(C(=O)C(=O)c2ccccc2)C(c2c(c3c([nH]2)cccc3)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C25H19ClN2O2/c26-18-10-6-9-17(15-18)23-22-20(19-11-4-5-12-21(19)27-22)13-14-28(23)25(30)24(29)16-7-2-1-3-8-16/h1-12,15,23,27H,13-14H2
• InChIKey: ALACVSBEXUHBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione
• IUPAC Traditional name: 1-[1-(3-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione
• Synonyms: 2-[1-(3-chlorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-2-oxo-1-phenylethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3023067
• LogD (pH = 7.4): 5.3023067
• Log P: 5.3023067
• Molar Refractivity: 117.8451 cm^3
• Polarizability: 46.31735 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.87
• LOG S: -6.42
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3