(2S)-N-[1-(2-methylpropyl)-1H-indol-4-yl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase ID: 225401
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)Nc1c2c(n(cc2)CC(C)C)ccc1)C
• Canonical SMILES: CC(Cn1ccc2c1cccc2NC(=O)[C@@H](N1Cc2c(C1=O)cccc2)C)C
• InChI: InChI=1S/C23H25N3O2/c1-15(2)13-25-12-11-19-20(9-6-10-21(19)25)24-22(27)16(3)26-14-17-7-4-5-8-18(17)23(26)28/h4-12,15-16H,13-14H2,1-3H3,(H,24,27)/t16-/m0/s1
• InChIKey: WNOFHLHAWGUVBN-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281311
• PubChem CID: 56763605

CALCULATED PROPERTIES

• Acid pKa: 12.555624
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.070256
• LogD (pH = 7.4): 4.0702534
• Log P: 4.070256
• Molar Refractivity: 112.0676 cm^3
• Polarizability: 43.088127 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds