{2-Methyl-1-[4-(Methylsulfonyl)Benzyl]-1H-Pyrrolo[2,3-B]Pyridin-3-Yl}Acetic Acid

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Formula C18H18N2O4S
IUPAC Name 2-[2-methyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-ium-2-ylium-3-yl]acetic acid
Molecular Mass 358.412 g·mol−1
Heat of Formation -474.2 ± 16.7 kJ·mol−1
Dipole Moment 4.45 ± 1.08 D
Volume 405.98 Å 3
Surface Area 351.8 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy -0.69 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[1-(4-mesylbenzyl)-2-methyl-pyrrolo[5,4-b]pyridin-3-yl]acetic acid
  • 2-[2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-pyrrolo[5,4-b]pyridinyl]acetic acid
  • 2-[2-methyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolo[5,4-b]pyridin-3-yl]ethanoic acid
InChIKey YOPFAMROKXHVCQ-UHFFFAOYSA-N
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