5-Bromo-4-Chloro-1H-Indol-3-Yl β-D-Glucopyranoside

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Properties Simple | Detailed

Formula C14H15BrClNO6
IUPAC Name (2s,3r,4s,5s,6r)-2-(5-bromo-4-chloro-indol-1-ium-3-yl)oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Molecular Mass 408.629 g·mol−1
Heat of Formation -908.6 ± 16.7 kJ·mol−1
Dipole Moment 4.46 ± 1.08 D
Volume 379.45 Å 3
Surface Area 328.12 Å 2
HOMO Energy -8.58 ± 0.55 eV
LUMO Energy -0.66 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r,4s,5s,6r)-2-[(5-bromo-4-chloro-1h-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
  • (2s,3r,4s,5s,6r)-2-[(5-bromo-4-chloro-1h-indol-3-yl)oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
  • (2s,3r,4s,5s,6r)-2-[(5-bromo-4-chloro-1h-indol-3-yl)oxy]-6-methylol-tetrahydropyran-3,4,5-triol
  • 5-bromo-4-chloro-3-indolyl beta-d-glucopyranoside
  • 5-bromo-4-chloro-3-indoxylglucoside
  • 5-bromo-4-chloroindol-3-yl-beta-d-glucopyranoside
  • beta-d-glucopyranoside, 5-bromo-4-chloro-1h-indol-3-yl
  • x-glc
  • x-glucoside
CAS Number(s)
  • 15548-60-4
InChIKey OPIFSICVWOWJMJ-LNNRFACYSA-N
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Elements C Cl H O N Br