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

C30H16BBrCl6F6N2O2 — CID 158194220

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

5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(2,4-dichlorophenyl)boronic acid (PubChem CID 158194220) has the molecular formula C30H16BBrCl6F6N2O2 and a molecular weight of 853.89 g/mol. Its IUPAC name is 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(2,4-dichlorophenyl)boronic acid.

Molecular Properties

• Compound Name: 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(2,4-dichlorophenyl)boronic acid
• PubChem CID: 158194220
• Molecular Formula: C30H16BBrCl6F6N2O2
• Molecular Weight: 853.89 g/mol
• Exact Mass: 849.85
• IUPAC Name: 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(2,4-dichlorophenyl)boronic acid
• SMILES: FC(F)(F)c1cc2cc(-c3ccc(Cl)cc3Cl)c(Cl)cc2[nH]1.FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1.OB(O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C15H7Cl3F3N.C9H4BrClF3N.C6H5BCl2O2/c16-8-1-2-9(11(17)5-8)10-3-7-4-14(15(19,20)21)22-13(7)6-12(10)18;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11;8-4-1-2-5(7(10)11)6(9)3-4/h1-6,22H;1-3,15H;1-3,10-11H
• InChIKey: GADHPOKYQJLPET-UHFFFAOYSA-N
• XLogP: 12.09
• 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	853.89
LogP ≤ 5	12.09
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-(2,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(2,4-dichlorophenyl)boronic acid?

The IUPAC name of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(2,4-dichlorophenyl)boronic acid (CID 158194220) is 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(2,4-dichlorophenyl)boronic acid.

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

The canonical SMILES for 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(2,4-dichlorophenyl)boronic acid is FC(F)(F)c1cc2cc(-c3ccc(Cl)cc3Cl)c(Cl)cc2[nH]1.FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1.OB(O)c1ccc(Cl)cc1Cl.

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

The InChIKey is GADHPOKYQJLPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl3F3N.C9H4BrClF3N.C6H5BCl2O2/c16-8-1-2-9(11(17)5-8)10-3-7-4-14(15(19,20)21)22-13(7)6-12(10)18;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11;8-4-1-2-5(7(10)11)6(9)3-4/h1-6,22H;1-3,15H;1-3,10-11H.

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

5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(2,4-dichlorophenyl)boronic acid has a molecular weight of 853.89 g/mol, XLogP of 12.09, 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-(2,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(2,4-dichlorophenyl)boronic acid is sourced from PubChem (CID 158194220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).