(2S)-N-(1H-indol-4-yl)-4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide

• ChemBase ID: 226066
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)Nc1c2c([nH]cc2)ccc1)CC(C)C
• Canonical SMILES: CC(C[C@H](N1Cc2c(C1=O)cccc2)C(=O)Nc1cccc2c1cc[nH]2)C
• InChI: InChI=1S/C22H23N3O2/c1-14(2)12-20(25-13-15-6-3-4-7-16(15)22(25)27)21(26)24-19-9-5-8-18-17(19)10-11-23-18/h3-11,14,20,23H,12-13H2,1-2H3,(H,24,26)/t20-/m0/s1
• InChIKey: KACDYNZGEBSQKD-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(1H-indol-4-yl)-4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide
• IUPAC Traditional name: (2S)-N-(1H-indol-4-yl)-4-methyl-2-(1-oxo-3H-isoindol-2-yl)pentanamide

Database IDs

• PubChem SID: 164281976
• PubChem CID: 71692046

CALCULATED PROPERTIES

• Acid pKa: 12.547999
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.856387
• LogD (pH = 7.4): 3.8563843
• Log P: 3.8563871
• Molar Refractivity: 107.1003 cm^3
• Polarizability: 41.325962 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