Methyl 2-[(3Z)-3-Ethylidene-1,2,3,4,6,7,12,12B-Octahydroindolo[2,3-A]Quinolizin-2-Yl]-3-Hydroxypropanoate

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Properties Simple | Detailed

Formula C21H26N2O3
IUPAC Name methyl (2s)-2-[(2s,3z,5r,12bs)-3-ethylidene-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12-ium-12a-ylium-2-yl]-3-hydroxy-propanoate
Molecular Mass 354.443 g·mol−1
Heat of Formation -352.2 ± 16.7 kJ·mol−1
Dipole Moment 2.96 ± 1.08 D
Volume 434.21 Å 3
Surface Area 367.87 Å 2
HOMO Energy -8.14 ± 0.55 eV
LUMO Energy 0.15 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[(2s,3z,12bs)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1h-indolo[3,2-h]quinolizin-2-yl]-3-hydroxypropanoic acid methyl ester
  • (2s)-2-[(2s,3z,12bs)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1h-pyrido[2,1-a]$b-carbolin-2-yl]-3-hydroxy-propionic acid methyl ester
  • methyl (2s)-2-[(2s,3z,12bs)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1h-indolo[3,2-h]quinolizin-2-yl]-3-hydroxy-propanoate
  • methyl (2s)-2-[(2s,3z,12bs)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1h-indolo[3,2-h]quinolizin-2-yl]-3-hydroxypropanoate
InChIKey RGXKJLTVROJBKZ-ZQRMUBBMSA-N
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