N-[2-(1H-indol-1-yl)ethyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase ID: 403855
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C20H19N3O2/c24-19(13-17-15-6-2-3-7-16(15)20(25)22-17)21-10-12-23-11-9-14-5-1-4-8-18(14)23/h1-9,11,17H,10,12-13H2,(H,21,24)(H,22,25)
• InChIKey: CYNZLDJBWGMVOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236441
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.114445
• LogD (pH = 7.4): 2.114445
• Log P: 2.114445
• Molar Refractivity: 95.833 cm^3
• Polarizability: 37.645836 Å^3
• Polar Surface Area: 63.13 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: 1.55
• LOG S: -2.96
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 5