3-(2-oxo-2,3-dihydro-1H-indol-5-yl)-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]urea

• ChemBase ID: 614646
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1C(=O)Cc2c1ccc(NC(=O)NCCN1CC(CC1)c1ccccc1)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(=O)N2)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-20-13-17-12-18(6-7-19(17)24-20)23-21(27)22-9-11-25-10-8-16(14-25)15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2,(H,24,26)(H2,22,23,27)
• InChIKey: GKOORLFCOFGNGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2,3-dihydro-1H-indol-5-yl)-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]urea
• IUPAC Traditional name: 3-(2-oxo-1,3-dihydroindol-5-yl)-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]urea
• Synonyms: N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-N'-[2-(3-phenylpyrrolidin-1-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.017469
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.763013
• LogD (pH = 7.4): 0.9859287
• Log P: 2.1231098
• Molar Refractivity: 108.148 cm^3
• Polarizability: 40.0102 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.84
• LOG S: -3.43
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 5