benzyl 2-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}pyrrolidine-1-carboxylate

• ChemBase ID: 188932
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)NC(C(=O)OC)Cc2c[nH]c3c2cccc3)CCC1
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C25H27N3O5/c1-32-24(30)21(14-18-15-26-20-11-6-5-10-19(18)20)27-23(29)22-12-7-13-28(22)25(31)33-16-17-8-3-2-4-9-17/h2-6,8-11,15,21-22,26H,7,12-14,16H2,1H3,(H,27,29)
• InChIKey: ZOHDHRBXTKVWCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 2-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}pyrrolidine-1-carboxylate

Database IDs

• PubChem SID: 164244842
• PubChem CID: 2818244

CALCULATED PROPERTIES

• Acid pKa: 12.22903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2210286
• LogD (pH = 7.4): 3.2210228
• Log P: 3.2210286
• Molar Refractivity: 121.6384 cm^3
• Polarizability: 48.521214 Å^3
• Polar Surface Area: 100.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers & Diastereomers
• Classification: Derivatives & analogs of Natural Compounds