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

C37H43BBr2N6O6 — CID 157292390

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

4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 157292390) has the molecular formula C37H43BBr2N6O6 and a molecular weight of 838.41 g/mol. Its IUPAC name is 4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 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-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 157292390
• Molecular Formula: C37H43BBr2N6O6
• Molecular Weight: 838.41 g/mol
• Exact Mass: 836.17
• IUPAC Name: 4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: Brc1ccnc2[nH]ccc12.CC(C)(C)OC(=O)n1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(Br)ccnc21
• InChI: InChI=1S/C18H25BN2O4.C12H13BrN2O2.C7H5BrN2/c1-16(2,3)23-15(22)21-11-9-12-13(8-10-20-14(12)21)19-24-17(4,5)18(6,7)25-19;1-12(2,3)17-11(16)15-7-5-8-9(13)4-6-14-10(8)15;8-6-2-4-10-7-5(6)1-3-9-7/h8-11H,1-7H3;4-7H,1-3H3;1-4H,(H,9,10)
• InChIKey: BAYMKGNWVAZOSX-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 135.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.41
LogP ≤ 5	9.03
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-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 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-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate (CID 157292390) is 4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 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-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 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-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate is Brc1ccnc2[nH]ccc12.CC(C)(C)OC(=O)n1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(Br)ccnc21.

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

The InChIKey is BAYMKGNWVAZOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O4.C12H13BrN2O2.C7H5BrN2/c1-16(2,3)23-15(22)21-11-9-12-13(8-10-20-14(12)21)19-24-17(4,5)18(6,7)25-19;1-12(2,3)17-11(16)15-7-5-8-9(13)4-6-14-10(8)15;8-6-2-4-10-7-5(6)1-3-9-7/h8-11H,1-7H3;4-7H,1-3H3;1-4H,(H,9,10).

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

4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 838.41 g/mol, XLogP of 9.03, 1 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 157292390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).