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

• ChemBase ID: 222694
• Molecular Formular: C23H22FN3O4
• Molecular Mass: 423.4368832
• Monoisotopic Mass: 423.15943442
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)OC)Cc2c[nH]c3c2cccc3)C1)c1ccc(cc1)F
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C1CC(=O)N(C1)c1ccc(cc1)F
• InChI: InChI=1S/C23H22FN3O4/c1-31-23(30)20(10-14-12-25-19-5-3-2-4-18(14)19)26-22(29)15-11-21(28)27(13-15)17-8-6-16(24)7-9-17/h2-9,12,15,20,25H,10-11,13H2,1H3,(H,26,29)/t15?,20-/m0/s1
• InChIKey: VOHDYHGAMIMRFR-MBABXSBOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278604
• PubChem CID: 42649065

CALCULATED PROPERTIES

• Acid pKa: 11.704018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1878424
• LogD (pH = 7.4): 2.1878235
• Log P: 2.1878426
• Molar Refractivity: 111.0065 cm^3
• Polarizability: 43.808086 Å^3
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds