N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase ID: 641486
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)NCc1cc2c(c([nH]c2cc1)C)C)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C23H25N3O2/c1-4-21(26-13-17-7-5-6-8-18(17)23(26)28)22(27)24-12-16-9-10-20-19(11-16)14(2)15(3)25-20/h5-11,21,25H,4,12-13H2,1-3H3,(H,24,27)
• InChIKey: RRXZULVSHFKVGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC Traditional name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(1-oxo-3H-isoindol-2-yl)butanamide
• Synonyms: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.981343
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5446868
• LogD (pH = 7.4): 3.5446868
• Log P: 3.5446868
• Molar Refractivity: 111.1958 cm^3
• Polarizability: 43.016037 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.76
• LOG S: -4.29
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5