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

• ChemBase ID: 221565
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCN1Cc2c(C1=O)cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c25-20(10-12-24-14-16-5-1-2-7-18(16)21(24)26)22-11-9-15-13-23-19-8-4-3-6-17(15)19/h1-8,13,23H,9-12,14H2,(H,22,25)
• InChIKey: KWSULNSAVZPVAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277475
• PubChem CID: 29147680

CALCULATED PROPERTIES

• Acid pKa: 15.109349
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.266091
• LogD (pH = 7.4): 2.2660913
• Log P: 2.2660913
• Molar Refractivity: 101.4414 cm^3
• Polarizability: 39.489697 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds