ChemSpider 2D Image | (1Z)-1-[(5S)-5-{[4-(3-Methyl-2-buten-1-yl)-1H-indol-3-yl]methyl}-2,4-dioxo-3-pyrrolidinylidene]ethanolate | C20H21N2O3

(1Z)-1-[(5S)-5-{[4-(3-Methyl-2-buten-1-yl)-1H-indol-3-yl]methyl}-2,4-dioxo-3-pyrrolidinylidene]ethanolate

  • Molecular FormulaC20H21N2O3
  • Average mass337.393 Da
  • Monoisotopic mass337.155762 Da
  • ChemSpider ID26331022

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1Z)-1-[(5S)-5-{[4-(3-Methyl-2-buten-1-yl)-1H-indol-3-yl]methyl}-2,4-dioxo-3-pyrrolidinyliden]ethanolat [German] [ACD/IUPAC Name]
(1Z)-1-[(5S)-5-{[4-(3-Methyl-2-buten-1-yl)-1H-indol-3-yl]methyl}-2,4-dioxo-3-pyrrolidinylidene]ethanolate [ACD/IUPAC Name]
(1Z)-1-[(5S)-5-{[4-(3-Méthyl-2-butén-1-yl)-1H-indol-3-yl]méthyl}-2,4-dioxo-3-pyrrolidinylidène]éthanolate [French] [ACD/IUPAC Name]
2,4-Pyrrolidinedione, 3-(1-hydroxyethylidene)-5-[[4-(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methyl]-, ion(1-), (3Z,5S)- [ACD/Index Name]
(1Z)-1-[(5S)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-2,4-dioxopyrrolidin-3-ylidene]ethanolate
(3Z,5S)-3-(1-oxidoethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione(1-)
β-Cyclopiazonate
  • Miscellaneous

    • Chemical Class:

      Conjugate base of (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione arising from deprotonati; on of the enolic hydroxy group; major species at pH 7.3. ChEBI CHEBI:58067
      Conjugate base of (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione arising from deprotonation of the enolic hydroxy group; major species at pH 7 .3. ChEBI CHEBI:58067

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

Density:
Boiling Point: 615.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 325.9±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 2.84
ACD/KOC (pH 5.5): 31.86
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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