3-(2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase ID: 785585
• Molecular Formular: C16H15ClN4O3
• Molecular Mass: 346.7683
• Monoisotopic Mass: 346.08326804
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1Cc2c([nH]c3c2cccc3Cl)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H15ClN4O3/c17-11-3-1-2-9-10-7-20(5-4-12(10)19-15(9)11)14(23)8-21-13(22)6-18-16(21)24/h1-3,19H,4-8H2,(H,18,24)
• InChIKey: SZTSKWQDNPISEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)imidazolidine-2,4-dione
• Synonyms: 3-[2-(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.833385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.050316174
• LogD (pH = 7.4): 0.050300553
• Log P: 0.050316375
• Molar Refractivity: 87.4444 cm^3
• Polarizability: 34.362003 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.33
• LOG S: -2.86
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 2