methyl (2S)-2-({1-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}formamido)-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 222084
• Molecular Formular: C24H24ClN3O4
• Molecular Mass: 453.91806
• Monoisotopic Mass: 453.14553394
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)OC)Cc2c[nH]c3c2cccc3)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C1CC(=O)N(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H24ClN3O4/c1-32-24(31)21(10-16-12-26-20-5-3-2-4-19(16)20)27-23(30)17-11-22(29)28(14-17)13-15-6-8-18(25)9-7-15/h2-9,12,17,21,26H,10-11,13-14H2,1H3,(H,27,30)/t17?,21-/m0/s1
• InChIKey: GCVMXXHWPZAWEF-LFABVHOISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({1-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}formamido)-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl (2S)-2-({1-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}formamido)-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164277994
• PubChem CID: 42648953

CALCULATED PROPERTIES

• Acid pKa: 11.796213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7156997
• LogD (pH = 7.4): 2.7156844
• Log P: 2.7157
• Molar Refractivity: 120.4299 cm^3
• Polarizability: 47.856224 Å^3
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds