2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde

C21H15FN2O3S — CID 138496700

IUPAC2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccccc3C=O)c3cc(F)cnc32)cc1
InChIInChI=1S/C21H15FN2O3S/c1-14-6-8-17(9-7-14)28(26,27)24-12-20(18-5-3-2-4-15(18)13-25)19-10-16(22)11-23-21(19)24/h2-13H,1H3
InChIKeyDCYLPNQLBWBQOD-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.20
Rot. Bonds4

About 2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde

2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde (PubChem CID 138496700) has the molecular formula C21H15FN2O3S and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde.

Molecular Properties

Compound Name2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde
PubChem CID138496700
Molecular FormulaC21H15FN2O3S
Molecular Weight394.43 g/mol
Exact Mass394.08
IUPAC Name2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccccc3C=O)c3cc(F)cnc32)cc1
InChIInChI=1S/C21H15FN2O3S/c1-14-6-8-17(9-7-14)28(26,27)24-12-20(18-5-3-2-4-15(18)13-25)19-10-16(22)11-23-21(19)24/h2-13H,1H3
InChIKeyDCYLPNQLBWBQOD-UHFFFAOYSA-N
XLogP4.20
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.20
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-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde?
The IUPAC name of 2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde (CID 138496700) is 2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde.
What is the SMILES notation for 2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde?
The canonical SMILES for 2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde is Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3C=O)c3cc(F)cnc32)cc1.
What is the InChIKey of 2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde?
The InChIKey is DCYLPNQLBWBQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O3S/c1-14-6-8-17(9-7-14)28(26,27)24-12-20(18-5-3-2-4-15(18)13-25)19-10-16(22)11-23-21(19)24/h2-13H,1H3.
What are the key properties of 2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde?
2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde has a molecular weight of 394.43 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde is sourced from PubChem (CID 138496700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).