1-[3-(2-methyl-1H-indol-1-yl)propanoyl]imidazolidin-4-one

• ChemBase ID: 731624
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1CNC(=O)C1
• Canonical SMILES: O=C1NCN(C1)C(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C15H17N3O2/c1-11-8-12-4-2-3-5-13(12)18(11)7-6-15(20)17-9-14(19)16-10-17/h2-5,8H,6-7,9-10H2,1H3,(H,16,19)
• InChIKey: KTDYZBHQKKKPSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methyl-1H-indol-1-yl)propanoyl]imidazolidin-4-one
• IUPAC Traditional name: 1-[3-(2-methylindol-1-yl)propanoyl]imidazolidin-4-one
• Synonyms: 1-[3-(2-methyl-1H-indol-1-yl)propanoyl]imidazolidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.935262
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6839434
• LogD (pH = 7.4): 0.6839323
• Log P: 0.6839435
• Molar Refractivity: 75.2345 cm^3
• Polarizability: 30.025953 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.09
• LOG S: -2.97
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 3