Methyl 1-(4-Chlorobenzyl)-5-(Methylsulfonyl)-1H-Indole-2-Carboxylate

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Properties Simple | Detailed

Formula C18H16ClNO4S
IUPAC Name methyl 1-[(4-chlorophenyl)methyl]-5-methylsulfonyl-indol-1-ium-2-carboxylate
Molecular Mass 377.842 g·mol−1
Heat of Formation -455.0 ± 16.7 kJ·mol−1
Dipole Moment 5.05 ± 1.08 D
Volume 412.0 Å 3
Surface Area 358.01 Å 2
HOMO Energy -9.21 ± 0.55 eV
LUMO Energy -1.04 ± eV
Point Group Symmetry C1
Synonyms
  • 1-(4-chlorobenzyl)-5-mesyl-indole-2-carboxylic acid methyl ester
  • 1-[(4-chlorophenyl)methyl]-5-methylsulfonyl-2-indolecarboxylic acid methyl ester
  • cox-2 inhibitor i
  • curator_000016
  • lm-1685
  • methyl 1-[(4-chlorophenyl)methyl]-5-methylsulfonyl-indole-2-carboxylate
  • methyl 1-[(4-chlorophenyl)methyl]-5-methylsulfonylindole-2-carboxylate
  • methyl [5-methylsulfonyl-1-(4-chlorobenzyl)-1h-2-indolyl]carboxylate
InChIKey UBZBOEWMQPWUKB-UHFFFAOYSA-N
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