ChemSpider 2D Image | 5-{(1S,2R,3S)-1-(2,4-Dihydroxyphenyl)-9-[2-(dimethylamino)ethyl]-2-hydroxy-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl}-1,2,3-benzenetriol | C27H28N2O6

5-{(1S,2R,3S)-1-(2,4-Dihydroxyphenyl)-9-[2-(dimethylamino)ethyl]-2-hydroxy-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl}-1,2,3-benzenetriol

  • Molecular FormulaC27H28N2O6
  • Average mass476.521 Da
  • Monoisotopic mass476.194733 Da
  • ChemSpider ID27444969
  • defined stereocentres - 3 of 3 defined stereocentres


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1,2,3-Benzenetriol, 5-[(1S,2R,3S)-1-(2,4-dihydroxyphenyl)-9-[2-(dimethylamino)ethyl]-2,3-dihydro-2-hydroxy-1H-pyrrolo[1,2-a]indol-3-yl]- [ACD/Index Name]
5-{(1S,2R,3S)-1-(2,4-Dihydroxyphenyl)-9-[2-(dimethylamino)ethyl]-2-hydroxy-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl}-1,2,3-benzenetriol [ACD/IUPAC Name]
5-{(1S,2R,3S)-1-(2,4-Dihydroxyphényl)-9-[2-(diméthylamino)éthyl]-2-hydroxy-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl}-1,2,3-benzènetriol [French] [ACD/IUPAC Name]
5-{(1S,2R,3S)-1-(2,4-Dihydroxyphenyl)-9-[2-(dimethylamino)ethyl]-2-hydroxy-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl}-1,2,3-benzoltriol [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 738.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.0±3.0 kJ/mol
Flash Point: 400.2±32.9 °C
Index of Refraction: 1.702
Molar Refractivity: 126.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.37
ACD/LogD (pH 5.5): -0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.33
Polar Surface Area: 130 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 327.7±7.0 cm3

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