1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 726944
• Molecular Formular: C22H23ClN4O
• Molecular Mass: 394.89722
• Monoisotopic Mass: 394.15603906
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)C(N1CCCC1)c1cnccc1)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C22H23ClN4O/c23-16-5-6-19-17(12-16)18-14-27(11-7-20(18)25-19)22(28)21(26-9-1-2-10-26)15-4-3-8-24-13-15/h3-6,8,12-13,21,25H,1-2,7,9-11,14H2
• InChIKey: RXYREMDRYBCMQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• Synonyms: 8-chloro-2-[3-pyridinyl(1-pyrrolidinyl)acetyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.399381
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5298676
• LogD (pH = 7.4): 2.1951833
• Log P: 2.5915847
• Molar Refractivity: 111.2317 cm^3
• Polarizability: 43.9339 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -3.47
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3