3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-6-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 346228
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: C1(=O)Nc2c(C1CC(=O)N1CC=CC1)ccc(c2)C
• Canonical SMILES: O=C1Nc2c(C1CC(=O)N1CC=CC1)ccc(c2)C
• InChI: InChI=1S/C15H16N2O2/c1-10-4-5-11-12(15(19)16-13(11)8-10)9-14(18)17-6-2-3-7-17/h2-5,8,12H,6-7,9H2,1H3,(H,16,19)
• InChIKey: ZUDLPHWBSSHWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-6-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-6-methyl-1,3-dihydroindol-2-one
• Synonyms: 3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-6-methyl-1,3-dihydro-2H-indol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.795893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2488849
• LogD (pH = 7.4): 1.2488832
• Log P: 1.248885
• Molar Refractivity: 75.4322 cm^3
• Polarizability: 27.52838 Å^3
• Polar Surface Area: 49.41 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: 0.82
• LOG S: -2.93
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2