5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine

C20H15BrN2O2S — CID 141325151

IUPAC5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C20H15BrN2O2S/c1-14-7-9-17(10-8-14)26(24,25)23-13-19(15-5-3-2-4-6-15)18-11-16(21)12-22-20(18)23/h2-13H,1H3
InChIKeyKZZKHLNLOQAYOV-UHFFFAOYSA-N
MW427.32 g/mol
LogP5.01
Rot. Bonds3

About 5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine

5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine (PubChem CID 141325151) has the molecular formula C20H15BrN2O2S and a molecular weight of 427.32 g/mol. Its IUPAC name is 5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
PubChem CID141325151
Molecular FormulaC20H15BrN2O2S
Molecular Weight427.32 g/mol
Exact Mass426.00
IUPAC Name5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C20H15BrN2O2S/c1-14-7-9-17(10-8-14)26(24,25)23-13-19(15-5-3-2-4-6-15)18-11-16(21)12-22-20(18)23/h2-13H,1H3
InChIKeyKZZKHLNLOQAYOV-UHFFFAOYSA-N
XLogP5.01
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.32
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine (CID 141325151) is 5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3cc(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine?
The InChIKey is KZZKHLNLOQAYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O2S/c1-14-7-9-17(10-8-14)26(24,25)23-13-19(15-5-3-2-4-6-15)18-11-16(21)12-22-20(18)23/h2-13H,1H3.
What are the key properties of 5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine?
5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine has a molecular weight of 427.32 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 141325151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).