ChemSpider 2D Image | [(3S)-4-(4-Chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid | C21H19ClFNO4S

[(3S)-4-(4-Chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid

  • Molecular FormulaC21H19ClFNO4S
  • Average mass435.896 Da
  • Monoisotopic mass435.070740 Da
  • ChemSpider ID23278855

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(3S)-4-(4-Chlorbenzyl)-7-fluor-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]essigsäure [German] [ACD/IUPAC Name]
[(3S)-4-(4-Chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid [ACD/IUPAC Name]
Acide [(3S)-4-(4-chlorobenzyl)-7-fluoro-5-(méthylsulfonyl)-1,2,3,4-tétrahydrocyclopenta[b]indol-3-yl]acétique [French] [ACD/IUPAC Name]
Cyclopent[b]indole-3-acetic acid, 4-[(4-chlorophenyl)methyl]-7-fluoro-1,2,3,4-tetrahydro-5-(methylsulfonyl)-, (3S)- [ACD/Index Name]
(S)-2-(4-(4-chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid
CHEMBL387477
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL387477/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 710.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.0±3.0 kJ/mol
Flash Point: 383.2±32.9 °C
Index of Refraction: 1.664
Molar Refractivity: 108.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 166.20
ACD/KOC (pH 5.5): 700.50
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 2.61
ACD/KOC (pH 7.4): 11.01
Polar Surface Area: 85 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 293.4±7.0 cm3

Click to predict properties on the Chemicalize site


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