4-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-cyclopropylpyrrolidin-2-one

• ChemBase ID: 428920
• Molecular Formular: C19H20ClN3O2
• Molecular Mass: 357.834
• Monoisotopic Mass: 357.12440458
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)C1CN(C(=O)C1)C1CC1)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C19H20ClN3O2/c20-12-1-4-16-14(8-12)15-10-22(6-5-17(15)21-16)19(25)11-7-18(24)23(9-11)13-2-3-13/h1,4,8,11,13,21H,2-3,5-7,9-10H2
• InChIKey: MRMSNDLWEGDYEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-cyclopropylpyrrolidin-2-one
• IUPAC Traditional name: 4-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-cyclopropylpyrrolidin-2-one
• Synonyms: 4-[(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-1-cyclopropyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.399392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2871606
• LogD (pH = 7.4): 1.2871608
• Log P: 1.2871608
• Molar Refractivity: 95.8687 cm^3
• Polarizability: 37.88011 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.92
• LOG S: -3.45
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2