(2S)-N-(1H-indol-5-yl)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase ID: 222385
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)Nc1cc2c([nH]cc2)cc1)C(C)C
• Canonical SMILES: CC([C@H](N1Cc2c(C1=O)cccc2)C(=O)Nc1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C21H21N3O2/c1-13(2)19(24-12-15-5-3-4-6-17(15)21(24)26)20(25)23-16-7-8-18-14(11-16)9-10-22-18/h3-11,13,19,22H,12H2,1-2H3,(H,23,25)/t19-/m0/s1
• InChIKey: QEPCLVQQTLPJMO-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(1H-indol-5-yl)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC Traditional name: (2S)-N-(1H-indol-5-yl)-3-methyl-2-(1-oxo-3H-isoindol-2-yl)butanamide

Database IDs

• PubChem SID: 164278295
• PubChem CID: 39378041

CALCULATED PROPERTIES

• Acid pKa: 13.115478
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.489772
• LogD (pH = 7.4): 3.4897714
• Log P: 3.4897723
• Molar Refractivity: 102.4223 cm^3
• Polarizability: 39.478462 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds