1-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanone

C16H13FN2O3S — CID 86689856

IUPAC1-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCC(=O)c1nc2ccn(S(=O)(=O)c3ccc(C)cc3)c2cc1F
InChIInChI=1S/C16H13FN2O3S/c1-10-3-5-12(6-4-10)23(21,22)19-8-7-14-15(19)9-13(17)16(18-14)11(2)20/h3-9H,1-2H3
InChIKeyNIWBIGSATUPQIS-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.92
Rot. Bonds3

About 1-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanone

1-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 86689856) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID86689856
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC Name1-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCC(=O)c1nc2ccn(S(=O)(=O)c3ccc(C)cc3)c2cc1F
InChIInChI=1S/C16H13FN2O3S/c1-10-3-5-12(6-4-10)23(21,22)19-8-7-14-15(19)9-13(17)16(18-14)11(2)20/h3-9H,1-2H3
InChIKeyNIWBIGSATUPQIS-UHFFFAOYSA-N
XLogP2.92
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 86689856) is 1-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanone is CC(=O)c1nc2ccn(S(=O)(=O)c3ccc(C)cc3)c2cc1F.
What is the InChIKey of 1-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is NIWBIGSATUPQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c1-10-3-5-12(6-4-10)23(21,22)19-8-7-14-15(19)9-13(17)16(18-14)11(2)20/h3-9H,1-2H3.
What are the key properties of 1-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanone?
1-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 332.36 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 86689856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).