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

• ChemBase ID: 225869
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N3O2/c24-19(11-18-15-6-1-2-7-16(15)20(25)23-18)21-10-9-13-12-22-17-8-4-3-5-14(13)17/h1-8,12,18,22H,9-11H2,(H,21,24)(H,23,25)
• InChIKey: JJCYCZLZFLQOFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281779
• PubChem CID: 71691883

CALCULATED PROPERTIES

• Acid pKa: 14.233616
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.1021821
• LogD (pH = 7.4): 2.1021824
• Log P: 2.1021824
• Molar Refractivity: 96.2149 cm^3
• Polarizability: 37.644867 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds