ChemSpider 2D Image | 1-{5-Isopropyl-8-[(6-methoxy-1H-indol-2-yl)carbonyl]-13-methyl-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-2-(4-methoxyphenyl)ethanone | C35H42N4O4

1-{5-Isopropyl-8-[(6-methoxy-1H-indol-2-yl)carbonyl]-13-methyl-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-2-(4-methoxyphenyl)ethanone

  • Molecular FormulaC35H42N4O4
  • Average mass582.732 Da
  • Monoisotopic mass582.320618 Da
  • ChemSpider ID80807241

More details:

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

1-{5-Isopropyl-8-[(6-methoxy-1H-indol-2-yl)carbonyl]-13-methyl-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-2-(4-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-{5-Isopropyl-8-[(6-methoxy-1H-indol-2-yl)carbonyl]-13-methyl-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-2-(4-methoxyphenyl)ethanone [ACD/IUPAC Name]
1-{5-Isopropyl-8-[(6-méthoxy-1H-indol-2-yl)carbonyl]-13-méthyl-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundécin-1-yl}-2-(4-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(4-methoxyphenyl)-1-[2,3,4,5,6,7,8,9-octahydro-8-[(6-methoxy-1H-indol-2-yl)carbonyl]-13-methyl-5-(1-methylethyl)-1H-1,5,8-benzotriazacycloundecin-1-yl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 822.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 119.6±3.0 kJ/mol
Flash Point: 451.3±34.3 °C
Index of Refraction: 1.604
Molar Refractivity: 170.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 1.88
ACD/KOC (pH 5.5): 8.54
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 65.36
ACD/KOC (pH 7.4): 296.60
Polar Surface Area: 78 Å2
Polarizability: 67.6±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 495.9±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement