3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(1H-indol-1-yl)propan-2-yl]propanamide

• ChemBase ID: 381178
• Molecular Formular: C26H30FN3O3
• Molecular Mass: 451.5331032
• Monoisotopic Mass: 451.22712006
• SMILES: n1(ccc2c1cccc2)CC(NC(=O)CCC1(NC(=O)CC1)Cc1c(cc(cc1)OC)F)C
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NC(Cn2ccc3c2cccc3)C)CCC(=O)N1
• InChI: InChI=1S/C26H30FN3O3/c1-18(17-30-14-11-19-5-3-4-6-23(19)30)28-24(31)9-12-26(13-10-25(32)29-26)16-20-7-8-21(33-2)15-22(20)27/h3-8,11,14-15,18H,9-10,12-13,16-17H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: OZRPKPSMXIYYBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(1H-indol-1-yl)propan-2-yl]propanamide
• IUPAC Traditional name: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(indol-1-yl)propan-2-yl]propanamide
• Synonyms: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(1H-indol-1-yl)-1-methylethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.641483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.363216
• LogD (pH = 7.4): 3.363216
• Log P: 3.3632162
• Molar Refractivity: 124.6138 cm^3
• Polarizability: 49.2328 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.94
• LOG S: -4.01
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 8