3-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;6-methyl-1H-pyrrolo[2,3-b]pyridine

C48H57BBr2N8O6 — CID 162188090

About 3-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;6-methyl-1H-pyrrolo[2,3-b]pyridine

3-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;6-methyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 162188090) has the molecular formula C48H57BBr2N8O6 and a molecular weight of 1012.65 g/mol. Its IUPAC name is 3-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;6-methyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;6-methyl-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 162188090
• Molecular Formula: C48H57BBr2N8O6
• Molecular Weight: 1012.65 g/mol
• Exact Mass: 1010.29
• IUPAC Name: 3-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;6-methyl-1H-pyrrolo[2,3-b]pyridine
• SMILES: Cc1ccc2c(B3OC(C)(C)C(C)(C)O3)cn(C(=O)OC(C)(C)C)c2n1.Cc1ccc2c(Br)c[nH]c2n1.Cc1ccc2c(Br)cn(C(=O)OC(C)(C)C)c2n1.Cc1ccc2cc[nH]c2n1
• InChI: InChI=1S/C19H27BN2O4.C13H15BrN2O2.C8H7BrN2.C8H8N2/c1-12-9-10-13-14(20-25-18(5,6)19(7,8)26-20)11-22(15(13)21-12)16(23)24-17(2,3)4;1-8-5-6-9-10(14)7-16(11(9)15-8)12(17)18-13(2,3)4;1-5-2-3-6-7(9)4-10-8(6)11-5;1-6-2-3-7-4-5-9-8(7)10-6/h9-11H,1-8H3;5-7H,1-4H3;2-4H,1H3,(H,10,11);2-5H,1H3,(H,9,10)
• InChIKey: ZPXROFLQOYOFSD-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 164.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 1
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.65
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;6-methyl-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;6-methyl-1H-pyrrolo[2,3-b]pyridine (CID 162188090) is 3-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;6-methyl-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;6-methyl-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;6-methyl-1H-pyrrolo[2,3-b]pyridine is Cc1ccc2c(B3OC(C)(C)C(C)(C)O3)cn(C(=O)OC(C)(C)C)c2n1.Cc1ccc2c(Br)c[nH]c2n1.Cc1ccc2c(Br)cn(C(=O)OC(C)(C)C)c2n1.Cc1ccc2cc[nH]c2n1.

What is the InChIKey of 3-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;6-methyl-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is ZPXROFLQOYOFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BN2O4.C13H15BrN2O2.C8H7BrN2.C8H8N2/c1-12-9-10-13-14(20-25-18(5,6)19(7,8)26-20)11-22(15(13)21-12)16(23)24-17(2,3)4;1-8-5-6-9-10(14)7-16(11(9)15-8)12(17)18-13(2,3)4;1-5-2-3-6-7(9)4-10-8(6)11-5;1-6-2-3-7-4-5-9-8(7)10-6/h9-11H,1-8H3;5-7H,1-4H3;2-4H,1H3,(H,10,11);2-5H,1H3,(H,9,10).

What are the key properties of 3-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;6-methyl-1H-pyrrolo[2,3-b]pyridine?

3-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;6-methyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1012.65 g/mol, XLogP of 11.82, 1 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;6-methyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162188090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).