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

C16H13BrN2O3S — CID 73014138

IUPAC1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone
SMILESCC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12
InChIInChI=1S/C16H13BrN2O3S/c1-10-3-5-13(6-4-10)23(21,22)19-9-15(11(2)20)14-7-12(17)8-18-16(14)19/h3-9H,1-2H3
InChIKeyXLSZIQOYBFJCGX-UHFFFAOYSA-N
MW393.26 g/mol
LogP3.55
Rot. Bonds3

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

1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone (PubChem CID 73014138) has the molecular formula C16H13BrN2O3S and a molecular weight of 393.26 g/mol. Its IUPAC name is 1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone
PubChem CID73014138
Molecular FormulaC16H13BrN2O3S
Molecular Weight393.26 g/mol
Exact Mass391.98
IUPAC Name1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone
SMILESCC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12
InChIInChI=1S/C16H13BrN2O3S/c1-10-3-5-13(6-4-10)23(21,22)19-9-15(11(2)20)14-7-12(17)8-18-16(14)19/h3-9H,1-2H3
InChIKeyXLSZIQOYBFJCGX-UHFFFAOYSA-N
XLogP3.55
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone?
The IUPAC name of 1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone (CID 73014138) is 1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone.
What is the SMILES notation for 1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone?
The canonical SMILES for 1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone is CC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.
What is the InChIKey of 1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone?
The InChIKey is XLSZIQOYBFJCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3S/c1-10-3-5-13(6-4-10)23(21,22)19-9-15(11(2)20)14-7-12(17)8-18-16(14)19/h3-9H,1-2H3.
What are the key properties of 1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone?
1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone has a molecular weight of 393.26 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone is sourced from PubChem (CID 73014138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).