ChemSpider 2D Image | 6-{[3-(Dimethylamino)-1-pyrrolidinyl]carbonyl}-6,7-dihydroxy-5,6,7,8-tetrahydro-13H-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-13,15(14H)-dione | C31H29N5O5

6-{[3-(Dimethylamino)-1-pyrrolidinyl]carbonyl}-6,7-dihydroxy-5,6,7,8-tetrahydro-13H-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-13,15(14H)-dione

  • Molecular FormulaC31H29N5O5
  • Average mass551.593 Da
  • Monoisotopic mass551.216858 Da
  • ChemSpider ID24621044

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

15H-Diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-15,17(16H)-dione, 7-[[3-(dimethylamino)-1-pyrrolidinyl]carbonyl]-6,7,8,9-tetrahydro-7,8-dihydroxy- [ACD/Index Name]
6-{[3-(Dimethylamino)-1-pyrrolidinyl]carbonyl}-6,7-dihydroxy-5,6,7,8-tetrahydro-13H-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-13,15(14H)-dione [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.821
Molar Refractivity: 148.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.74
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 14.59
ACD/KOC (pH 7.4): 133.75
Polar Surface Area: 120 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 73.6±7.0 dyne/cm
Molar Volume: 340.5±7.0 cm3

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