4-fluoro-3-[6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzaldehyde

C22H17FN2O3S — CID 135278935

IUPAC4-fluoro-3-[6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzaldehyde
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cc(C=O)ccc4F)cc(C)nc32)cc1
InChIInChI=1S/C22H17FN2O3S/c1-14-3-6-17(7-4-14)29(27,28)25-10-9-18-19(11-15(2)24-22(18)25)20-12-16(13-26)5-8-21(20)23/h3-13H,1-2H3
InChIKeyWGAYRIOAIQZMFM-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.51
Rot. Bonds4

About 4-fluoro-3-[6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzaldehyde

4-fluoro-3-[6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzaldehyde (PubChem CID 135278935) has the molecular formula C22H17FN2O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-fluoro-3-[6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzaldehyde.

Molecular Properties

Compound Name4-fluoro-3-[6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzaldehyde
PubChem CID135278935
Molecular FormulaC22H17FN2O3S
Molecular Weight408.45 g/mol
Exact Mass408.09
IUPAC Name4-fluoro-3-[6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzaldehyde
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cc(C=O)ccc4F)cc(C)nc32)cc1
InChIInChI=1S/C22H17FN2O3S/c1-14-3-6-17(7-4-14)29(27,28)25-10-9-18-19(11-15(2)24-22(18)25)20-12-16(13-26)5-8-21(20)23/h3-13H,1-2H3
InChIKeyWGAYRIOAIQZMFM-UHFFFAOYSA-N
XLogP4.51
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.51
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 4-fluoro-3-[6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzaldehyde?
The IUPAC name of 4-fluoro-3-[6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzaldehyde (CID 135278935) is 4-fluoro-3-[6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzaldehyde.
What is the SMILES notation for 4-fluoro-3-[6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzaldehyde?
The canonical SMILES for 4-fluoro-3-[6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzaldehyde is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(C=O)ccc4F)cc(C)nc32)cc1.
What is the InChIKey of 4-fluoro-3-[6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzaldehyde?
The InChIKey is WGAYRIOAIQZMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3S/c1-14-3-6-17(7-4-14)29(27,28)25-10-9-18-19(11-15(2)24-22(18)25)20-12-16(13-26)5-8-21(20)23/h3-13H,1-2H3.
What are the key properties of 4-fluoro-3-[6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzaldehyde?
4-fluoro-3-[6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzaldehyde has a molecular weight of 408.45 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzaldehyde is sourced from PubChem (CID 135278935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).