5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-pyridin-4-yl-2-(trifluoromethyl)-1H-indole;methane;pyridin-4-ylboronic acid

C29H22BBrCl2F6N4O2 — CID 159596561

About 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-pyridin-4-yl-2-(trifluoromethyl)-1H-indole;methane;pyridin-4-ylboronic acid

5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-pyridin-4-yl-2-(trifluoromethyl)-1H-indole;methane;pyridin-4-ylboronic acid (PubChem CID 159596561) has the molecular formula C29H22BBrCl2F6N4O2 and a molecular weight of 734.13 g/mol. Its IUPAC name is 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-pyridin-4-yl-2-(trifluoromethyl)-1H-indole;methane;pyridin-4-ylboronic acid.

Molecular Properties

• Compound Name: 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-pyridin-4-yl-2-(trifluoromethyl)-1H-indole;methane;pyridin-4-ylboronic acid
• PubChem CID: 159596561
• Molecular Formula: C29H22BBrCl2F6N4O2
• Molecular Weight: 734.13 g/mol
• Exact Mass: 732.03
• IUPAC Name: 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-pyridin-4-yl-2-(trifluoromethyl)-1H-indole;methane;pyridin-4-ylboronic acid
• SMILES: C.FC(F)(F)c1cc2cc(-c3ccncc3)c(Cl)cc2[nH]1.FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1.OB(O)c1ccncc1
• InChI: InChI=1S/C14H8ClF3N2.C9H4BrClF3N.C5H6BNO2.CH4/c15-11-7-12-9(6-13(20-12)14(16,17)18)5-10(11)8-1-3-19-4-2-8;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11;8-6(9)5-1-3-7-4-2-5;/h1-7,20H;1-3,15H;1-4,8-9H;1H4
• InChIKey: MKXPTUNOPZHNLB-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 97.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.13
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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-pyridin-4-yl-2-(trifluoromethyl)-1H-indole;methane;pyridin-4-ylboronic acid?

The IUPAC name of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-pyridin-4-yl-2-(trifluoromethyl)-1H-indole;methane;pyridin-4-ylboronic acid (CID 159596561) is 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-pyridin-4-yl-2-(trifluoromethyl)-1H-indole;methane;pyridin-4-ylboronic acid.

What is the SMILES notation for 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-pyridin-4-yl-2-(trifluoromethyl)-1H-indole;methane;pyridin-4-ylboronic acid?

The canonical SMILES for 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-pyridin-4-yl-2-(trifluoromethyl)-1H-indole;methane;pyridin-4-ylboronic acid is C.FC(F)(F)c1cc2cc(-c3ccncc3)c(Cl)cc2[nH]1.FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1.OB(O)c1ccncc1.

What is the InChIKey of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-pyridin-4-yl-2-(trifluoromethyl)-1H-indole;methane;pyridin-4-ylboronic acid?

The InChIKey is MKXPTUNOPZHNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2.C9H4BrClF3N.C5H6BNO2.CH4/c15-11-7-12-9(6-13(20-12)14(16,17)18)5-10(11)8-1-3-19-4-2-8;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11;8-6(9)5-1-3-7-4-2-5;/h1-7,20H;1-3,15H;1-4,8-9H;1H4.

What are the key properties of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-pyridin-4-yl-2-(trifluoromethyl)-1H-indole;methane;pyridin-4-ylboronic acid?

5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-pyridin-4-yl-2-(trifluoromethyl)-1H-indole;methane;pyridin-4-ylboronic acid has a molecular weight of 734.13 g/mol, XLogP of 8.90, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-pyridin-4-yl-2-(trifluoromethyl)-1H-indole;methane;pyridin-4-ylboronic acid is sourced from PubChem (CID 159596561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).