(11S,11As)-9-Hydroxy-11-(1H-Indol-3-Yl)-1,2,3,10,11,11A-Hexahydro-5H-Pyrrolo[2,1-C][1,4]Benzodiazepin-5-One

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Properties Simple | Detailed

Formula C20H19N3O2
IUPAC Name (6s,6as)-4-hydroxy-6-(2h-indol-1-ium-2-ylium-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
Molecular Mass 333.384 g·mol−1
Heat of Formation -51.4 ± 16.7 kJ·mol−1
Dipole Moment 7.05 ± 1.08 D
Volume 386.5 Å 3
Surface Area 328.33 Å 2
HOMO Energy -7.98 ± 0.55 eV
LUMO Energy -0.45 ± eV
Point Group Symmetry C1
Synonyms
  • (6s,6as)-4-hydroxy-6-(1h-indol-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
  • 5h-pyrrolo(2,1-c)(1,4)benzodiazepin-5-one, 1,2,3,10,11,11a-hexahydro-9-hydroxy-11(1h-indol-3-yl)-, (11s-cis)-
  • tilivalline
CAS Number(s)
  • 80279-24-9
InChIKey AJZNARCWDDMOPL-WMZOPIPTSA-N
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