(3S)-1-Methyl-3-{(1S)-1-[(2S,3E,5R)-5-[(Methylsulfanyl)Methyl]-6-Oxo-3-(2-Oxo-3-Cyclopenten-1-Ylidene)-2-Piperazinyl]Ethyl}-1,3-Dihydro-2H-Indol-2-One

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Properties Simple | Detailed

Formula C22H25N3O3S
IUPAC Name (3s)-1-methyl-3-[(1s)-1-[(2s,3e,5r)-5-(methylsulfanylmethyl)-6-oxo-3-(2-oxocyclopent-3-en-1-ylidene)piperazin-2-yl]ethyl]indolin-2-one
Molecular Mass 411.517 g·mol−1
Heat of Formation -296.7 ± 16.7 kJ·mol−1
Dipole Moment 5.53 ± 1.08 D
Volume 485.73 Å 3
Surface Area 375.76 Å 2
HOMO Energy -8.85 ± 0.55 eV
LUMO Energy -0.32 ± eV
Point Group Symmetry C1
Synonyms
  • (3s)-1-methyl-3-[(1s)-1-[(2s,3e,5r)-5-(methylsulfanylmethyl)-6-oxo-3-(2-oxo-1-cyclopent-3-enylidene)piperazin-2-yl]ethyl]-3h-indol-2-one
  • (3s)-1-methyl-3-[(1s)-1-[(2s,3e,5r)-5-(methylsulfanylmethyl)-6-oxo-3-(2-oxo-1-cyclopent-3-enylidene)piperazin-2-yl]ethyl]indolin-2-one
  • (3s)-1-methyl-3-[(1s)-1-[(2s,3e,5r)-5-[(methylthio)methyl]-6-oxo-3-(2-oxo-1-cyclopent-3-enylidene)-2-piperazinyl]ethyl]-2-indolinone
  • (3s)-3-[(1s)-1-[(2s,3e,5r)-6-keto-3-(2-keto-1-cyclopent-3-enylidene)-5-[(methylthio)methyl]piperazin-2-yl]ethyl]-1-methyl-oxindole
  • 1-methyl-3-(1-(5-methylthiomethyl-6-oxo-3-(2-oxo-3-cyclopenten-1-ylidene)-2-piperazinyl)ethyl)-2-indolinone
  • fr 900452
  • fr-900452
  • ws 7739 b
CAS Number(s)
  • 101706-33-6
InChIKey UAPDNDKYPBHNQT-WVPMBWLTSA-N
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