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

C28H25FN2O3S — CID 123252791

IUPAC2-[4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]acetaldehyde
SMILESO=CCc1ccc(C(=CC2CCCC2)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H25FN2O3S/c29-24-17-23-18-27(31(28(23)30-19-24)35(33,34)25-8-2-1-3-9-25)26(16-21-6-4-5-7-21)22-12-10-20(11-13-22)14-15-32/h1-3,8-13,15-19,21H,4-7,14H2
InChIKeyNUAKGDDQRTUGFG-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.78
Rot. Bonds7

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

2-[4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]acetaldehyde (PubChem CID 123252791) has the molecular formula C28H25FN2O3S and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-[4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]acetaldehyde
PubChem CID123252791
Molecular FormulaC28H25FN2O3S
Molecular Weight488.58 g/mol
Exact Mass488.16
IUPAC Name2-[4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]acetaldehyde
SMILESO=CCc1ccc(C(=CC2CCCC2)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H25FN2O3S/c29-24-17-23-18-27(31(28(23)30-19-24)35(33,34)25-8-2-1-3-9-25)26(16-21-6-4-5-7-21)22-12-10-20(11-13-22)14-15-32/h1-3,8-13,15-19,21H,4-7,14H2
InChIKeyNUAKGDDQRTUGFG-UHFFFAOYSA-N
XLogP5.78
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]acetaldehyde?
The IUPAC name of 2-[4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]acetaldehyde (CID 123252791) is 2-[4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]acetaldehyde.
What is the SMILES notation for 2-[4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]acetaldehyde?
The canonical SMILES for 2-[4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]acetaldehyde is O=CCc1ccc(C(=CC2CCCC2)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]acetaldehyde?
The InChIKey is NUAKGDDQRTUGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O3S/c29-24-17-23-18-27(31(28(23)30-19-24)35(33,34)25-8-2-1-3-9-25)26(16-21-6-4-5-7-21)22-12-10-20(11-13-22)14-15-32/h1-3,8-13,15-19,21H,4-7,14H2.
What are the key properties of 2-[4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]acetaldehyde?
2-[4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]acetaldehyde has a molecular weight of 488.58 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]acetaldehyde is sourced from PubChem (CID 123252791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).