6-bromo-1H-indole;methane;6-(1-methylpyrazol-4-yl)-1H-indole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C31H38BBrN6O2 — CID 160726239

About 6-bromo-1H-indole;methane;6-(1-methylpyrazol-4-yl)-1H-indole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

6-bromo-1H-indole;methane;6-(1-methylpyrazol-4-yl)-1H-indole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 160726239) has the molecular formula C31H38BBrN6O2 and a molecular weight of 617.40 g/mol. Its IUPAC name is 6-bromo-1H-indole;methane;6-(1-methylpyrazol-4-yl)-1H-indole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 6-bromo-1H-indole;methane;6-(1-methylpyrazol-4-yl)-1H-indole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 160726239
• Molecular Formula: C31H38BBrN6O2
• Molecular Weight: 617.40 g/mol
• Exact Mass: 616.23
• IUPAC Name: 6-bromo-1H-indole;methane;6-(1-methylpyrazol-4-yl)-1H-indole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Brc1ccc2cc[nH]c2c1.C.Cn1cc(-c2ccc3cc[nH]c3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C12H11N3.C10H17BN2O2.C8H6BrN.CH4/c1-15-8-11(7-14-15)10-3-2-9-4-5-13-12(9)6-10;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;9-7-2-1-6-3-4-10-8(6)5-7;/h2-8,13H,1H3;6-7H,1-5H3;1-5,10H;1H4
• InChIKey: RTTCZCXHVNTKIT-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 85.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.40
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-indole;methane;6-(1-methylpyrazol-4-yl)-1H-indole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 6-bromo-1H-indole;methane;6-(1-methylpyrazol-4-yl)-1H-indole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 160726239) is 6-bromo-1H-indole;methane;6-(1-methylpyrazol-4-yl)-1H-indole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 6-bromo-1H-indole;methane;6-(1-methylpyrazol-4-yl)-1H-indole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 6-bromo-1H-indole;methane;6-(1-methylpyrazol-4-yl)-1H-indole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Brc1ccc2cc[nH]c2c1.C.Cn1cc(-c2ccc3cc[nH]c3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of 6-bromo-1H-indole;methane;6-(1-methylpyrazol-4-yl)-1H-indole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is RTTCZCXHVNTKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3.C10H17BN2O2.C8H6BrN.CH4/c1-15-8-11(7-14-15)10-3-2-9-4-5-13-12(9)6-10;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;9-7-2-1-6-3-4-10-8(6)5-7;/h2-8,13H,1H3;6-7H,1-5H3;1-5,10H;1H4.

What are the key properties of 6-bromo-1H-indole;methane;6-(1-methylpyrazol-4-yl)-1H-indole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

6-bromo-1H-indole;methane;6-(1-methylpyrazol-4-yl)-1H-indole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 617.40 g/mol, XLogP of 6.85, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1H-indole;methane;6-(1-methylpyrazol-4-yl)-1H-indole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 160726239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).