ChemSpider 2D Image | 3977 | C46H58ClN5O8


  • Molecular FormulaC46H58ClN5O8
  • Average mass844.434 Da
  • Monoisotopic mass843.397400 Da
  • ChemSpider ID4752

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic Acid 2-[4-[3-[[4-(Benzoylamino)-5-(dipropylamino)-1,5-dioxopentyl]oxy]propyl]-1-piperazinyl]ethyl Ester
261-656-3 [EINECS]
3-[4-(2-{2-[1-(4-Chlorbenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetoxy}ethyl)-1-piperazinyl]propyl-N2-benzoyl-N,N-dipropyl-α-glutaminat [German] [ACD/IUPAC Name]
3-[4-(2-{2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetoxy}ethyl)-1-piperazinyl]propyl N2-benzoyl-N,N-dipropyl-α-glutaminate [ACD/IUPAC Name]
3-[4-(2-{2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetoxy}ethyl)piperazin-1-yl]propyl N2-benzoyl-N,N-dipropyl-α-glutaminate
57132-53-3 [RN]
59209-40-4 [RN]
  • Miscellaneous
    • Chemical Class:

      A carboxylic ester obtained by formal condensation of the carboxy group of indometacin with the hydroxy group of 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl <element>N</element><smallsup>2</smallsup>-b enzoyl-<element>N</element>,<element>N</element>-dipropyl-<locant>alpha</locant>-glutaminate. Used (as its dimaleate salt) to control pain and inflammation associated with musculoskeletal and joint di sorders. Following oral administration, it is metabolised to indometacin and proglumide, a drug with antisecretory effects that helps prevent injury to the stomach lining. ChEBI CHEBI:76263

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 900.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.9±3.0 kJ/mol
Flash Point: 498.3±34.3 °C
Index of Refraction: 1.593
Molar Refractivity: 233.0±0.5 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 732.94
ACD/KOC (pH 5.5): 1336.88
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 20602.46
ACD/KOC (pH 7.4): 37578.65
Polar Surface Area: 140 Å2
Polarizability: 92.4±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 687.6±7.0 cm3

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