5-(3-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)imidazolidine-2,4-dione

• ChemBase ID: 476198
• Molecular Formular: C17H17ClN4O3
• Molecular Mass: 360.79488
• Monoisotopic Mass: 360.0989181
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)CCC1C(=O)NC(=O)N1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C17H17ClN4O3/c18-9-1-2-12-10(7-9)11-8-22(6-5-13(11)19-12)15(23)4-3-14-16(24)21-17(25)20-14/h1-2,7,14,19H,3-6,8H2,(H2,20,21,24,25)
• InChIKey: TVHASUIWQDFQLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)imidazolidine-2,4-dione
• Synonyms: 5-[3-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.637711
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5642392
• LogD (pH = 7.4): 0.5617941
• Log P: 0.56427056
• Molar Refractivity: 91.7474 cm^3
• Polarizability: 36.176037 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.97
• LOG S: -2.66
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3