5-bromo-1H-indazole;5-bromo-1-(2-methoxyethyl)indazole;1-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C33H39BBr2N6O4 — CID 159821460

About 5-bromo-1H-indazole;5-bromo-1-(2-methoxyethyl)indazole;1-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

5-bromo-1H-indazole;5-bromo-1-(2-methoxyethyl)indazole;1-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 159821460) has the molecular formula C33H39BBr2N6O4 and a molecular weight of 754.33 g/mol. Its IUPAC name is 5-bromo-1H-indazole;5-bromo-1-(2-methoxyethyl)indazole;1-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

• Compound Name: 5-bromo-1H-indazole;5-bromo-1-(2-methoxyethyl)indazole;1-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• PubChem CID: 159821460
• Molecular Formula: C33H39BBr2N6O4
• Molecular Weight: 754.33 g/mol
• Exact Mass: 752.15
• IUPAC Name: 5-bromo-1H-indazole;5-bromo-1-(2-methoxyethyl)indazole;1-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• SMILES: Brc1ccc2[nH]ncc2c1.COCCn1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.COCCn1ncc2cc(Br)ccc21
• InChI: InChI=1S/C16H23BN2O3.C10H11BrN2O.C7H5BrN2/c1-15(2)16(3,4)22-17(21-15)13-6-7-14-12(10-13)11-18-19(14)8-9-20-5;1-14-5-4-13-10-3-2-9(11)6-8(10)7-12-13;8-6-1-2-7-5(3-6)4-9-10-7/h6-7,10-11H,8-9H2,1-5H3;2-3,6-7H,4-5H2,1H3;1-4H,(H,9,10)
• InChIKey: NMHFUAGPVPPWJB-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 101.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.33
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indazole;5-bromo-1-(2-methoxyethyl)indazole;1-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The IUPAC name of 5-bromo-1H-indazole;5-bromo-1-(2-methoxyethyl)indazole;1-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 159821460) is 5-bromo-1H-indazole;5-bromo-1-(2-methoxyethyl)indazole;1-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

What is the SMILES notation for 5-bromo-1H-indazole;5-bromo-1-(2-methoxyethyl)indazole;1-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The canonical SMILES for 5-bromo-1H-indazole;5-bromo-1-(2-methoxyethyl)indazole;1-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Brc1ccc2[nH]ncc2c1.COCCn1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.COCCn1ncc2cc(Br)ccc21.

What is the InChIKey of 5-bromo-1H-indazole;5-bromo-1-(2-methoxyethyl)indazole;1-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The InChIKey is NMHFUAGPVPPWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BN2O3.C10H11BrN2O.C7H5BrN2/c1-15(2)16(3,4)22-17(21-15)13-6-7-14-12(10-13)11-18-19(14)8-9-20-5;1-14-5-4-13-10-3-2-9(11)6-8(10)7-12-13;8-6-1-2-7-5(3-6)4-9-10-7/h6-7,10-11H,8-9H2,1-5H3;2-3,6-7H,4-5H2,1H3;1-4H,(H,9,10).

What are the key properties of 5-bromo-1H-indazole;5-bromo-1-(2-methoxyethyl)indazole;1-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

5-bromo-1H-indazole;5-bromo-1-(2-methoxyethyl)indazole;1-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 754.33 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1H-indazole;5-bromo-1-(2-methoxyethyl)indazole;1-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 159821460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).