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

• ChemBase ID: 425136
• Molecular Formular: C26H29ClFN3O3
• Molecular Mass: 485.9781632
• Monoisotopic Mass: 485.1881477
• SMILES: [nH]1c(c(c2c1ccc(c2)Cl)CCNC(=O)CCC1(NC(=O)CC1)Cc1c(ccc(c1)OC)F)C
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NCCc2c(C)[nH]c3c2cc(Cl)cc3)CCC(=O)N1)F
• InChI: InChI=1S/C26H29ClFN3O3/c1-16-20(21-14-18(27)3-6-23(21)30-16)9-12-29-24(32)7-10-26(11-8-25(33)31-26)15-17-13-19(34-2)4-5-22(17)28/h3-6,13-14,30H,7-12,15H2,1-2H3,(H,29,32)(H,31,33)
• InChIKey: RSCFPIVIAHVIBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.471241
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.7379844
• LogD (pH = 7.4): 3.7379842
• Log P: 3.7379844
• Molar Refractivity: 130.5314 cm^3
• Polarizability: 51.032513 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.27
• LOG S: -4.98
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 8