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

C47H62B3BrN4O10S2 — CID 158891241

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

4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;methane;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158891241) has the molecular formula C47H62B3BrN4O10S2 and a molecular weight of 1019.50 g/mol. Its IUPAC name is 4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;methane;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;methane;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158891241
• Molecular Formula: C47H62B3BrN4O10S2
• Molecular Weight: 1019.50 g/mol
• Exact Mass: 1018.34
• IUPAC Name: 4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;methane;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)cncc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)cncc32)cc1
• InChI: InChI=1S/C20H23BN2O4S.C14H11BrN2O2S.C12H24B2O4.CH4/c1-14-6-8-15(9-7-14)28(24,25)23-11-10-16-17(12-22-13-18(16)23)21-26-19(2,3)20(4,5)27-21;1-10-2-4-11(5-3-10)20(18,19)17-7-6-12-13(15)8-16-9-14(12)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h6-13H,1-5H3;2-9H,1H3;1-8H3;1H4
• InChIKey: JEGMAPOXEZGJQM-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 159.30 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.50
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;methane;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158891241) is 4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;methane;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

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

The canonical SMILES for 4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;methane;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)cncc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)cncc32)cc1.

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

The InChIKey is JEGMAPOXEZGJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN2O4S.C14H11BrN2O2S.C12H24B2O4.CH4/c1-14-6-8-15(9-7-14)28(24,25)23-11-10-16-17(12-22-13-18(16)23)21-26-19(2,3)20(4,5)27-21;1-10-2-4-11(5-3-10)20(18,19)17-7-6-12-13(15)8-16-9-14(12)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h6-13H,1-5H3;2-9H,1H3;1-8H3;1H4.

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

4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;methane;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1019.50 g/mol, XLogP of 9.11, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;methane;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158891241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).