ChemSpider 2D Image | 4-{[(2s)-3-(Tert-Butylamino)-2-Hydroxypropyl]oxy}-3-Iodo-1h-Indole-2-Carbonitrile | C16H20IN3O2

4-{[(2s)-3-(Tert-Butylamino)-2-Hydroxypropyl]oxy}-3-Iodo-1h-Indole-2-Carbonitrile

  • Molecular FormulaC16H20IN3O2
  • Average mass413.253 Da
  • Monoisotopic mass413.059998 Da
  • ChemSpider ID26327696
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1H-Indole-2-carbonitrile, 4-[(2S)-3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-3-iodo- [ACD/Index Name]
4-{(2S)-2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}-3-iod-1H-indol-2-carbonitril [German] [ACD/IUPAC Name]
4-{(2S)-2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}-3-iodo-1H-indole-2-carbonitrile [ACD/IUPAC Name]
4-{(2S)-2-Hydroxy-3-[(2-méthyl-2-propanyl)amino]propoxy}-3-iodo-1H-indole-2-carbonitrile [French] [ACD/IUPAC Name]
4-{[(2s)-3-(Tert-Butylamino)-2-Hydroxypropyl]oxy}-3-Iodo-1h-Indole-2-Carbonitrile
I32

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

Density: 1.6±0.1 g/cm3
Boiling Point: 580.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 304.9±30.1 °C
Index of Refraction: 1.653
Molar Refractivity: 95.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): -0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.30
Polar Surface Area: 81 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 259.7±5.0 cm3

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