N-{[4-(aminomethyl)phenyl]methyl}-2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

• ChemBase ID: 390518
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: C1(=O)Nc2c(C1CC(=O)NCc1ccc(cc1)CN)c(cc(c2)C)C
• Canonical SMILES: NCc1ccc(cc1)CNC(=O)CC1C(=O)Nc2c1c(C)cc(c2)C
• InChI: InChI=1S/C20H23N3O2/c1-12-7-13(2)19-16(20(25)23-17(19)8-12)9-18(24)22-11-15-5-3-14(10-21)4-6-15/h3-8,16H,9-11,21H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: GNUSCUIOVFZDHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(aminomethyl)phenyl]methyl}-2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-{[4-(aminomethyl)phenyl]methyl}-2-(4,6-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetamide
• Synonyms: N-[4-(aminomethyl)benzyl]-2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.853073
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9546023
• LogD (pH = 7.4): -0.014492897
• Log P: 2.0331812
• Molar Refractivity: 100.3131 cm^3
• Polarizability: 37.693 Å^3
• Polar Surface Area: 84.22 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: 1.77
• LOG S: -3.18
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5