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

• ChemBase ID: 556698
• Molecular Formular: C16H17ClN4O2
• Molecular Mass: 332.78478
• Monoisotopic Mass: 332.10400348
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)C1NC(=O)N(C1)C)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C1NC(=O)N(C1)C
• InChI: InChI=1S/C16H17ClN4O2/c1-20-8-14(19-16(20)23)15(22)21-5-4-13-11(7-21)10-6-9(17)2-3-12(10)18-13/h2-3,6,14,18H,4-5,7-8H2,1H3,(H,19,23)
• InChIKey: YLOUNODUHWSJEJ-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-methylimidazolidin-2-one
• IUPAC Traditional name: 4-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methylimidazolidin-2-one
• Synonyms: 4-[(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-1-methyl-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.839224
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.62448645
• LogD (pH = 7.4): 0.6244851
• Log P: 0.62448645
• Molar Refractivity: 87.1106 cm^3
• Polarizability: 34.234875 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.79
• LOG S: -3.15
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 1