5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C21H16BrFN2O3S — CID 90226268

IUPAC5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12
InChIInChI=1S/C21H16BrFN2O3S/c1-13-6-8-15(9-7-13)29(26,27)25-12-18(17-10-14(22)11-24-21(17)25)16-4-3-5-19(23)20(16)28-2/h3-12H,1-2H3
InChIKeyANHQEZXFFYIUOP-UHFFFAOYSA-N
MW475.34 g/mol
LogP5.16
Rot. Bonds4

About 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 90226268) has the molecular formula C21H16BrFN2O3S and a molecular weight of 475.34 g/mol. Its IUPAC name is 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID90226268
Molecular FormulaC21H16BrFN2O3S
Molecular Weight475.34 g/mol
Exact Mass474.00
IUPAC Name5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12
InChIInChI=1S/C21H16BrFN2O3S/c1-13-6-8-15(9-7-13)29(26,27)25-12-18(17-10-14(22)11-24-21(17)25)16-4-3-5-19(23)20(16)28-2/h3-12H,1-2H3
InChIKeyANHQEZXFFYIUOP-UHFFFAOYSA-N
XLogP5.16
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.34
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 90226268) is 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.
What is the InChIKey of 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is ANHQEZXFFYIUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN2O3S/c1-13-6-8-15(9-7-13)29(26,27)25-12-18(17-10-14(22)11-24-21(17)25)16-4-3-5-19(23)20(16)28-2/h3-12H,1-2H3.
What are the key properties of 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 475.34 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).