5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid

C32H22BBrCl4F6N2O2 — CID 158438687

About 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid

5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid (PubChem CID 158438687) has the molecular formula C32H22BBrCl4F6N2O2 and a molecular weight of 813.06 g/mol. Its IUPAC name is 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid.

Molecular Properties

• Compound Name: 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid
• PubChem CID: 158438687
• Molecular Formula: C32H22BBrCl4F6N2O2
• Molecular Weight: 813.06 g/mol
• Exact Mass: 809.96
• IUPAC Name: 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid
• SMILES: Cc1ccc(-c2cc3cc(C(F)(F)F)[nH]c3cc2Cl)c(Cl)c1.Cc1ccc(B(O)O)c(Cl)c1.FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1
• InChI: InChI=1S/C16H10Cl2F3N.C9H4BrClF3N.C7H8BClO2/c1-8-2-3-10(12(17)4-8)11-5-9-6-15(16(19,20)21)22-14(9)7-13(11)18;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11;1-5-2-3-6(8(10)11)7(9)4-5/h2-7,22H,1H3;1-3,15H;2-4,10-11H,1H3
• InChIKey: HCNVEYJKXOZZAZ-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 72.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.06
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid?

The IUPAC name of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid (CID 158438687) is 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid.

What is the SMILES notation for 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid?

The canonical SMILES for 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid is Cc1ccc(-c2cc3cc(C(F)(F)F)[nH]c3cc2Cl)c(Cl)c1.Cc1ccc(B(O)O)c(Cl)c1.FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1.

What is the InChIKey of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid?

The InChIKey is HCNVEYJKXOZZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3N.C9H4BrClF3N.C7H8BClO2/c1-8-2-3-10(12(17)4-8)11-5-9-6-15(16(19,20)21)22-14(9)7-13(11)18;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11;1-5-2-3-6(8(10)11)7(9)4-5/h2-7,22H,1H3;1-3,15H;2-4,10-11H,1H3.

What are the key properties of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid?

5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid has a molecular weight of 813.06 g/mol, XLogP of 11.40, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid is sourced from PubChem (CID 158438687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).