5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole

C24H20BBrCl2F6N2O2 — CID 157427951

About 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole

5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole (PubChem CID 157427951) has the molecular formula C24H20BBrCl2F6N2O2 and a molecular weight of 644.05 g/mol. Its IUPAC name is 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole.

Molecular Properties

• Compound Name: 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole
• PubChem CID: 157427951
• Molecular Formula: C24H20BBrCl2F6N2O2
• Molecular Weight: 644.05 g/mol
• Exact Mass: 642.01
• IUPAC Name: 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole
• SMILES: CC1(C)OB(c2cc3cc(C(F)(F)F)[nH]c3cc2Cl)OC1(C)C.FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1
• InChI: InChI=1S/C15H16BClF3NO2.C9H4BrClF3N/c1-13(2)14(3,4)23-16(22-13)9-5-8-6-12(15(18,19)20)21-11(8)7-10(9)17;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11/h5-7,21H,1-4H3;1-3,15H
• InChIKey: BQEKKZAWZWPUDL-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 50.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.05
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	2
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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole?

The IUPAC name of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole (CID 157427951) is 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole.

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

The canonical SMILES for 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole is CC1(C)OB(c2cc3cc(C(F)(F)F)[nH]c3cc2Cl)OC1(C)C.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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole?

The InChIKey is BQEKKZAWZWPUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BClF3NO2.C9H4BrClF3N/c1-13(2)14(3,4)23-16(22-13)9-5-8-6-12(15(18,19)20)21-11(8)7-10(9)17;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11/h5-7,21H,1-4H3;1-3,15H.

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

5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole has a molecular weight of 644.05 g/mol, XLogP of 8.74, 1 rotatable bonds, 2 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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole is sourced from PubChem (CID 157427951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).