ChemSpider 2D Image | (3S)-1-Butyl-3'-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-1'-[3-(dimethylamino)propyl]-4'-hydroxyspiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione | C29H33N3O6

(3S)-1-Butyl-3'-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-1'-[3-(dimethylamino)propyl]-4'-hydroxyspiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione

  • Molecular FormulaC29H33N3O6
  • Average mass519.589 Da
  • Monoisotopic mass519.236938 Da
  • ChemSpider ID62408579

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-1-Butyl-3'-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-1'-[3-(dimethylamino)propyl]-4'-hydroxyspiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dion [German] [ACD/IUPAC Name]
(3S)-1-Butyl-3'-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-1'-[3-(dimethylamino)propyl]-4'-hydroxyspiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione [ACD/IUPAC Name]
(3S)-1-Butyl-3'-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-1'-[3-(diméthylamino)propyl]-4'-hydroxyspiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione [French] [ACD/IUPAC Name]
(3S)-1-Butyl-3'-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-1'-[3-(dimethylammonio)propyl]-2,5'-dioxo-1,1',2,5'-tetrahydrospiro[indole-3,2'-pyrrol]-4'-olat [German] [ACD/IUPAC Name]
(3S)-1-Butyl-3'-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-1'-[3-(dimethylammonio)propyl]-2,5'-dioxo-1,1',2,5'-tetrahydrospiro[indole-3,2'-pyrrol]-4'-olate [ACD/IUPAC Name]
(3S)-1-Butyl-3'-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-1'-[3-(diméthylammonio)propyl]-2,5'-dioxo-1,1',2,5'-tétrahydrospiro[indole-3,2'-pyrrol]-4'-olate [French] [ACD/IUPAC Name]
Spiro[3H-indole-3,2'-[2H]pyrrole]-1'(5'H)-propanaminium, 1-butyl-3'-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-1,2-dihydro-4'-hydroxy-N,N-dimethyl-2,5'-dioxo-, inner salt, (3S)- [ACD/Index Name]
Spiro[3H-indole-3,2'-[2H]pyrrole]-2,5'(1'H,1H)-dione, 1-butyl-3'-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-1'-[3-(dimethylamino)propyl]-4'-hydroxy-, (3S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 768.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.4±3.0 kJ/mol
Flash Point: 418.6±32.9 °C
Index of Refraction: 1.659
Molar Refractivity: 140.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.93
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.18
Polar Surface Area: 100 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 67.8±5.0 dyne/cm
Molar Volume: 381.0±5.0 cm3

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