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

C29H31BBr2N6O2 — CID 160657401

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

4-bromo-1-methylpyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 160657401) has the molecular formula C29H31BBr2N6O2 and a molecular weight of 666.23 g/mol. Its IUPAC name is 4-bromo-1-methylpyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 4-bromo-1-methylpyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• PubChem CID: 160657401
• Molecular Formula: C29H31BBr2N6O2
• Molecular Weight: 666.23 g/mol
• Exact Mass: 664.10
• IUPAC Name: 4-bromo-1-methylpyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• SMILES: Brc1ccnc2[nH]ccc12.Cn1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.Cn1ccc2c(Br)ccnc21
• InChI: InChI=1S/C14H19BN2O2.C8H7BrN2.C7H5BrN2/c1-13(2)14(3,4)19-15(18-13)11-6-8-16-12-10(11)7-9-17(12)5;1-11-5-3-6-7(9)2-4-10-8(6)11;8-6-2-4-10-7-5(6)1-3-9-7/h6-9H,1-5H3;2-5H,1H3;1-4H,(H,9,10)
• InChIKey: RLFOKMSTCVRSAF-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 82.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.23
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-bromo-1-methylpyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 160657401) is 4-bromo-1-methylpyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

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

The canonical SMILES for 4-bromo-1-methylpyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is Brc1ccnc2[nH]ccc12.Cn1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.Cn1ccc2c(Br)ccnc21.

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

The InChIKey is RLFOKMSTCVRSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O2.C8H7BrN2.C7H5BrN2/c1-13(2)14(3,4)19-15(18-13)11-6-8-16-12-10(11)7-9-17(12)5;1-11-5-3-6-7(9)2-4-10-8(6)11;8-6-2-4-10-7-5(6)1-3-9-7/h6-9H,1-5H3;2-5H,1H3;1-4H,(H,9,10).

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

4-bromo-1-methylpyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 666.23 g/mol, XLogP of 6.53, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-methylpyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 160657401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).