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

• ChemBase ID: 221855
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: N1(C(=O)c2c(C1)cccc2)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CN1Cc2c(C1=O)cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N3O2/c24-19(13-23-12-15-5-1-2-7-17(15)20(23)25)21-10-9-14-11-22-18-8-4-3-6-16(14)18/h1-8,11,22H,9-10,12-13H2,(H,21,24)
• InChIKey: ASXSHQOZELIURG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277765
• PubChem CID: 20905975

CALCULATED PROPERTIES

• Acid pKa: 14.997482
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0290785
• LogD (pH = 7.4): 2.0290787
• Log P: 2.0290787
• Molar Refractivity: 96.742 cm^3
• Polarizability: 37.645058 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds