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

C21H15BrF2N2O3S — CID 90226140

IUPAC5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12
InChIInChI=1S/C21H15BrF2N2O3S/c1-12-3-5-15(6-4-12)30(27,28)26-11-18(17-7-13(22)10-25-21(17)26)16-8-14(23)9-19(24)20(16)29-2/h3-11H,1-2H3
InChIKeyVRGCHXPQPHVNKV-UHFFFAOYSA-N
MW493.33 g/mol
LogP5.30
Rot. Bonds4

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

5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 90226140) has the molecular formula C21H15BrF2N2O3S and a molecular weight of 493.33 g/mol. Its IUPAC name is 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID90226140
Molecular FormulaC21H15BrF2N2O3S
Molecular Weight493.33 g/mol
Exact Mass492.00
IUPAC Name5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12
InChIInChI=1S/C21H15BrF2N2O3S/c1-12-3-5-15(6-4-12)30(27,28)26-11-18(17-7-13(22)10-25-21(17)26)16-8-14(23)9-19(24)20(16)29-2/h3-11H,1-2H3
InChIKeyVRGCHXPQPHVNKV-UHFFFAOYSA-N
XLogP5.30
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.33
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 90226140) is 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.
What is the InChIKey of 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is VRGCHXPQPHVNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF2N2O3S/c1-12-3-5-15(6-4-12)30(27,28)26-11-18(17-7-13(22)10-25-21(17)26)16-8-14(23)9-19(24)20(16)29-2/h3-11H,1-2H3.
What are the key properties of 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 493.33 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).