5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid;methane

C31H22BBrCl4F6N2O2 — CID 158485831

About 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid;methane

5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid;methane (PubChem CID 158485831) has the molecular formula C31H22BBrCl4F6N2O2 and a molecular weight of 801.04 g/mol. Its IUPAC name is 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid;methane.

Molecular Properties

• Compound Name: 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid;methane
• PubChem CID: 158485831
• Molecular Formula: C31H22BBrCl4F6N2O2
• Molecular Weight: 801.04 g/mol
• Exact Mass: 797.96
• IUPAC Name: 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid;methane
• SMILES: C.FC(F)(F)c1cc2cc(-c3cccc(Cl)c3)c(Cl)cc2[nH]1.FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1.OB(O)c1cccc(Cl)c1
• InChI: InChI=1S/C15H8Cl2F3N.C9H4BrClF3N.C6H6BClO2.CH4/c16-10-3-1-2-8(4-10)11-5-9-6-14(15(18,19)20)21-13(9)7-12(11)17;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11;8-6-3-1-2-5(4-6)7(9)10;/h1-7,21H;1-3,15H;1-4,9-10H;1H4
• InChIKey: HIBWDKTYDBQBMD-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 72.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.04
LogP ≤ 5	11.42
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-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid;methane?

The IUPAC name of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid;methane (CID 158485831) is 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid;methane.

What is the SMILES notation for 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid;methane?

The canonical SMILES for 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid;methane is C.FC(F)(F)c1cc2cc(-c3cccc(Cl)c3)c(Cl)cc2[nH]1.FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1.OB(O)c1cccc(Cl)c1.

What is the InChIKey of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid;methane?

The InChIKey is HIBWDKTYDBQBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F3N.C9H4BrClF3N.C6H6BClO2.CH4/c16-10-3-1-2-8(4-10)11-5-9-6-14(15(18,19)20)21-13(9)7-12(11)17;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11;8-6-3-1-2-5(4-6)7(9)10;/h1-7,21H;1-3,15H;1-4,9-10H;1H4.

What are the key properties of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid;methane?

5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid;methane has a molecular weight of 801.04 g/mol, XLogP of 11.42, 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-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid;methane is sourced from PubChem (CID 158485831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).