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

• ChemBase ID: 221733
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C([C@@H](N1Cc2c(C1=O)cccc2)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c1-14(24-13-16-6-2-3-8-18(16)21(24)26)20(25)22-11-10-15-12-23-19-9-5-4-7-17(15)19/h2-9,12,14,23H,10-11,13H2,1H3,(H,22,25)/t14-/m0/s1
• InChIKey: RATCGRLRHXESTK-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277643
• PubChem CID: 40649871

CALCULATED PROPERTIES

• Acid pKa: 14.988635
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.597843
• LogD (pH = 7.4): 2.597843
• Log P: 2.597843
• Molar Refractivity: 101.2359 cm^3
• Polarizability: 39.489586 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