6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C34H40BBr2N5O2 — CID 158264218

About 6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 158264218) has the molecular formula C34H40BBr2N5O2 and a molecular weight of 721.35 g/mol. Its IUPAC name is 6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

• Compound Name: 6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• PubChem CID: 158264218
• Molecular Formula: C34H40BBr2N5O2
• Molecular Weight: 721.35 g/mol
• Exact Mass: 719.16
• IUPAC Name: 6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• SMILES: Brc1ccc2c(c1)CN=C2.CC(C)n1ncc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC(C)n1ncc2ccc(Br)cc21
• InChI: InChI=1S/C16H23BN2O2.C10H11BrN2.C8H6BrN/c1-11(2)19-14-9-13(8-7-12(14)10-18-19)17-20-15(3,4)16(5,6)21-17;1-7(2)13-10-5-9(11)4-3-8(10)6-12-13;9-8-2-1-6-4-10-5-7(6)3-8/h7-11H,1-6H3;3-7H,1-2H3;1-4H,5H2
• InChIKey: GIFVHZFOZLYWPW-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 66.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.35
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
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 6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The IUPAC name of 6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 158264218) is 6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

What is the SMILES notation for 6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The canonical SMILES for 6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Brc1ccc2c(c1)CN=C2.CC(C)n1ncc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC(C)n1ncc2ccc(Br)cc21.

What is the InChIKey of 6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The InChIKey is GIFVHZFOZLYWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BN2O2.C10H11BrN2.C8H6BrN/c1-11(2)19-14-9-13(8-7-12(14)10-18-19)17-20-15(3,4)16(5,6)21-17;1-7(2)13-10-5-9(11)4-3-8(10)6-12-13;9-8-2-1-6-4-10-5-7(6)3-8/h7-11H,1-6H3;3-7H,1-2H3;1-4H,5H2.

What are the key properties of 6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 721.35 g/mol, XLogP of 8.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 158264218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).