Basic information
- CAS
261766-32-9- Standard SMILES
COc1ccc2c(c1)c(CC(=O)NCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1- InChIKey
VYDBTNADENXYSN-UHFFFAOYSA-N- Molecular formula
- C27H25ClN2O3
- Average molar mass
- 460.9 g/mol
- Monoisotopic mass
- 460.1553704
Overview
N-(2-phenylethyl)-Indomethacin amide is a N-acylindole.
Names & identifiers
- Preferred name
- LM-4108
- IUPAC
- 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-phenylethyl)acetamide
- English name
- N-(2-PHENYLETHYL)-INDOMETHACIN AMIDE
- Molecular formula
- C27H25ClN2O3
- Molecular weight
- 460.95
Names & synonyms
LM 4108LM-4108RefChem:924855261766-32-9N-(2-Phenylethyl)indomethacin AmideN-(2-phenylethyl)-Indomethacin amide2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-phenylethyl)acetamideCHEMBL953112-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-(2-phenylethyl)acetamide1H-Indole-3-acetamide, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-N-(2-phenylethyl)-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}-N-(2-phenylethyl)acetamideN-(2-Phenylethyl)indomethacinamide
Show more names
Indomethacin N-Phenylethyl ImpurityN-(2-PHENYLETHYL)-1-P-CHLOROBENZOYL-5-METHOXY-2-METHYLINDOLE-3-ACETAMIDEN-(2-PHENYLETHYL)-1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOLE-3-ACETAMIDE1-(4-Chlorobenzoyl)-5-Methoxy-2-Methyl-N-(2-phenylethyl)-1H-indole-3-acetaMide
indomethacin phenethylamideLM4108N-2PIAIndomethacin derivative, 19SCHEMBL678111SCHEMBL30036360BDBM22966DTXSID80274424
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 60.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 660
Physicochemical properties
- Boiling point
- 640.5 · 640.5±55.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- 80 mg/ml · ≤80mg/ml in ethanol;10mg/ml in DMSO;14mg/ml in dimethyl formamide
- form
- Pale yellow solid.
- pka
- 15.12 · 15.12±0.46(Predicted)
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
Chemistry & industry
Pharmacology
Metabolism/Metabolites
N-(2-phenylethyl)indomethacin amide has known human metabolites that include 2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N-(2-phenylethyl)acetamide, 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(1-hydroxy-2-phenylethyl)acetamide, and 2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxy-2-phenylethyl)acetamide.
Applications
UsesAn aromatic amide of indomethacin recently reported to be a potent and selective reversible inhibitor of COX-2. Inhibits human recombinant and ovine COX-2 with IC50 of 0.06 uM and 0.125 uM, respectively
UsesN-(2-Phenylethyl)indomethacin Amide is an aromatic amide of indomethacin reported to be a potent and selective reversible inhibitor of COX-2. N-(2-Phenylethyl)indomethacin Amide inhibits human recombinant and ovine COX-2 with IC50 of 0.06 uM and 0.125 uM, respectively.
Suppliers11 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
Shenzhen Monkono Technology Co.,Ltd+86-17063441314 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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