4-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate

C40H49BBr2N6O6 — CID 161103561

About 4-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate

4-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 161103561) has the molecular formula C40H49BBr2N6O6 and a molecular weight of 880.49 g/mol. Its IUPAC name is 4-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: 4-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 161103561
• Molecular Formula: C40H49BBr2N6O6
• Molecular Weight: 880.49 g/mol
• Exact Mass: 878.22
• IUPAC Name: 4-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: Cc1c[nH]c2nccc(Br)c12.Cc1cn(C(=O)OC(C)(C)C)c2nccc(B3OC(C)(C)C(C)(C)O3)c12.Cc1cn(C(=O)OC(C)(C)C)c2nccc(Br)c12
• InChI: InChI=1S/C19H27BN2O4.C13H15BrN2O2.C8H7BrN2/c1-12-11-22(16(23)24-17(2,3)4)15-14(12)13(9-10-21-15)20-25-18(5,6)19(7,8)26-20;1-8-7-16(12(17)18-13(2,3)4)11-10(8)9(14)5-6-15-11;1-5-4-11-8-7(5)6(9)2-3-10-8/h9-11H,1-8H3;5-7H,1-4H3;2-4H,1H3,(H,10,11)
• InChIKey: UITFYYGQYJBMOE-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 135.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.49
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of 4-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate (CID 161103561) is 4-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for 4-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for 4-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate is Cc1c[nH]c2nccc(Br)c12.Cc1cn(C(=O)OC(C)(C)C)c2nccc(B3OC(C)(C)C(C)(C)O3)c12.Cc1cn(C(=O)OC(C)(C)C)c2nccc(Br)c12.

What is the InChIKey of 4-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is UITFYYGQYJBMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BN2O4.C13H15BrN2O2.C8H7BrN2/c1-12-11-22(16(23)24-17(2,3)4)15-14(12)13(9-10-21-15)20-25-18(5,6)19(7,8)26-20;1-8-7-16(12(17)18-13(2,3)4)11-10(8)9(14)5-6-15-11;1-5-4-11-8-7(5)6(9)2-3-10-8/h9-11H,1-8H3;5-7H,1-4H3;2-4H,1H3,(H,10,11).

What are the key properties of 4-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

4-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 880.49 g/mol, XLogP of 9.95, 1 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 161103561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).