1-[1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(2-methoxyphenyl)propan-1-one

• ChemBase ID: 685219
• Molecular Formular: C27H25ClN2O2
• Molecular Mass: 444.9526
• Monoisotopic Mass: 444.16045573
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(Cl)ccc1)C(=O)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCc2c(C1c1cccc(c1)Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C27H25ClN2O2/c1-32-24-12-5-2-7-18(24)13-14-25(31)30-16-15-22-21-10-3-4-11-23(21)29-26(22)27(30)19-8-6-9-20(28)17-19/h2-12,17,27,29H,13-16H2,1H3
• InChIKey: JCZKJIJQJRJGST-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]-3-(2-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-[1-(3-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(2-methoxyphenyl)propan-1-one
• Synonyms: 1-(3-chlorophenyl)-2-[3-(2-methoxyphenyl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7097106
• LogD (pH = 7.4): 5.7097106
• Log P: 5.7097106
• Molar Refractivity: 128.0192 cm^3
• Polarizability: 50.639637 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.92
• LOG S: -7.29
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4