2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase ID: 326812
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)CC1NC(=O)c2c1cccc2)C
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C22H23N3O2/c1-12-8-15(21-18(9-12)13(2)14(3)24-21)11-23-20(26)10-19-16-6-4-5-7-17(16)22(27)25-19/h4-9,19,24H,10-11H2,1-3H3,(H,23,26)(H,25,27)
• InChIKey: RZTJNVRGAVALTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC Traditional name: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• Synonyms: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.233733
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.039925
• LogD (pH = 7.4): 3.039925
• Log P: 3.0399253
• Molar Refractivity: 106.692 cm^3
• Polarizability: 41.092278 Å^3
• Polar Surface Area: 73.99 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 3
• Log P: 2.17
• LOG S: -3.69
• Polar Surface Area: 73.99 Å^2