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

• ChemBase ID: 221845
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NCCc1c[nH]c2c1cccc2)CC(C)C
• Canonical SMILES: CC(C[C@H](N1Cc2c(C1=O)cccc2)C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H27N3O2/c1-16(2)13-22(27-15-18-7-3-4-9-20(18)24(27)29)23(28)25-12-11-17-14-26-21-10-6-5-8-19(17)21/h3-10,14,16,22,26H,11-13,15H2,1-2H3,(H,25,28)/t22-/m0/s1
• InChIKey: ZTYPJSDXXMPVDI-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277755
• PubChem CID: 40649863

CALCULATED PROPERTIES

• Acid pKa: 15.027934
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.851953
• LogD (pH = 7.4): 3.851953
• Log P: 3.851953
• Molar Refractivity: 114.9095 cm^3
• Polarizability: 45.024403 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds