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

C25H22BrFN2O4S — CID 90071346

IUPAC5-bromo-3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(OC4CCOCC4)c(F)c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C25H22BrFN2O4S/c1-16-2-5-20(6-3-16)34(30,31)29-15-22(21-13-18(26)14-28-25(21)29)17-4-7-24(23(27)12-17)33-19-8-10-32-11-9-19/h2-7,12-15,19H,8-11H2,1H3
InChIKeyCTQJWSGVUZNDCT-UHFFFAOYSA-N
MW545.43 g/mol
LogP5.71
Rot. Bonds5

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

5-bromo-3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 90071346) has the molecular formula C25H22BrFN2O4S and a molecular weight of 545.43 g/mol. Its IUPAC name is 5-bromo-3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID90071346
Molecular FormulaC25H22BrFN2O4S
Molecular Weight545.43 g/mol
Exact Mass544.05
IUPAC Name5-bromo-3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(OC4CCOCC4)c(F)c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C25H22BrFN2O4S/c1-16-2-5-20(6-3-16)34(30,31)29-15-22(21-13-18(26)14-28-25(21)29)17-4-7-24(23(27)12-17)33-19-8-10-32-11-9-19/h2-7,12-15,19H,8-11H2,1H3
InChIKeyCTQJWSGVUZNDCT-UHFFFAOYSA-N
XLogP5.71
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.43
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 90071346) is 5-bromo-3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(OC4CCOCC4)c(F)c3)c3cc(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is CTQJWSGVUZNDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN2O4S/c1-16-2-5-20(6-3-16)34(30,31)29-15-22(21-13-18(26)14-28-25(21)29)17-4-7-24(23(27)12-17)33-19-8-10-32-11-9-19/h2-7,12-15,19H,8-11H2,1H3.
What are the key properties of 5-bromo-3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
5-bromo-3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 545.43 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90071346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).