5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C34H33BBr2N4O6S2 — CID 158695339

About 5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 158695339) has the molecular formula C34H33BBr2N4O6S2 and a molecular weight of 828.41 g/mol. Its IUPAC name is 5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• PubChem CID: 158695339
• Molecular Formula: C34H33BBr2N4O6S2
• Molecular Weight: 828.41 g/mol
• Exact Mass: 826.03
• IUPAC Name: 5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3cc(Br)cnc32)cc1
• InChI: InChI=1S/C20H22BBrN2O4S.C14H11BrN2O2S/c1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;1-10-2-4-13(5-3-10)20(18,19)17-7-6-11-8-12(15)9-16-14(11)17/h6-12H,1-5H3;2-9H,1H3
• InChIKey: IGWDXMHAEPOXAP-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 122.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.41
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The IUPAC name of 5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 158695339) is 5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The canonical SMILES for 5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3cc(Br)cnc32)cc1.

What is the InChIKey of 5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The InChIKey is IGWDXMHAEPOXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BBrN2O4S.C14H11BrN2O2S/c1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;1-10-2-4-13(5-3-10)20(18,19)17-7-6-11-8-12(15)9-16-14(11)17/h6-12H,1-5H3;2-9H,1H3.

What are the key properties of 5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 828.41 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158695339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).