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1-[4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]ethanone

C28H25FN2O3S — CID 67228707

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]ethanone
SMILESCC(=O)c1ccc(/C(=C\C2CCCC2)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H25FN2O3S/c1-19(32)21-11-13-22(14-12-21)26(15-20-7-5-6-8-20)27-17-23-16-24(29)18-30-28(23)31(27)35(33,34)25-9-3-2-4-10-25/h2-4,9-18,20H,5-8H2,1H3/b26-15+
InChIKeyMNYDXKFUZRRXCQ-CVKSISIWSA-N
MW488.58 g/mol
LogP6.24
Rot. Bonds6

About 1-[4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]ethanone

1-[4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]ethanone (PubChem CID 67228707) has the molecular formula C28H25FN2O3S and a molecular weight of 488.58 g/mol. Its IUPAC name is 1-[4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]ethanone
PubChem CID67228707
Molecular FormulaC28H25FN2O3S
Molecular Weight488.58 g/mol
Exact Mass488.16
IUPAC Name1-[4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]ethanone
SMILESCC(=O)c1ccc(/C(=C\C2CCCC2)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H25FN2O3S/c1-19(32)21-11-13-22(14-12-21)26(15-20-7-5-6-8-20)27-17-23-16-24(29)18-30-28(23)31(27)35(33,34)25-9-3-2-4-10-25/h2-4,9-18,20H,5-8H2,1H3/b26-15+
InChIKeyMNYDXKFUZRRXCQ-CVKSISIWSA-N
XLogP6.24
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]ethanone (CID 67228707) is 1-[4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]ethanone is CC(=O)c1ccc(/C(=C\C2CCCC2)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]ethanone?
The InChIKey is MNYDXKFUZRRXCQ-CVKSISIWSA-N. The full InChI is InChI=1S/C28H25FN2O3S/c1-19(32)21-11-13-22(14-12-21)26(15-20-7-5-6-8-20)27-17-23-16-24(29)18-30-28(23)31(27)35(33,34)25-9-3-2-4-10-25/h2-4,9-18,20H,5-8H2,1H3/b26-15+.
What are the key properties of 1-[4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]ethanone?
1-[4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]ethanone has a molecular weight of 488.58 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]ethanone is sourced from PubChem (CID 67228707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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