8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(6-fluoro-1-methylsulfonylindol-4-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C52H54BBrF8N10O6S2 — CID 167610446

About 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(6-fluoro-1-methylsulfonylindol-4-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(6-fluoro-1-methylsulfonylindol-4-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 167610446) has the molecular formula C52H54BBrF8N10O6S2 and a molecular weight of 1221.90 g/mol. Its IUPAC name is 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(6-fluoro-1-methylsulfonylindol-4-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

• Compound Name: 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(6-fluoro-1-methylsulfonylindol-4-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• PubChem CID: 167610446
• Molecular Formula: C52H54BBrF8N10O6S2
• Molecular Weight: 1221.90 g/mol
• Exact Mass: 1220.28
• IUPAC Name: 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(6-fluoro-1-methylsulfonylindol-4-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• SMILES: CC1(C)OB(c2cc(F)cc3c2ccn3S(C)(=O)=O)OC1(C)C.Cc1cc(-c2cc(F)cc3c2ccn3S(C)(=O)=O)c(C(F)(F)F)c2c1NC(C)(C)c1nnc(C)n1-2.Cc1cc(Br)c(C(F)(F)F)c2c1NC(C)(C)c1nnc(C)n1-2
• InChI: InChI=1S/C23H21F4N5O2S.C15H19BFNO4S.C14H14BrF3N4/c1-11-8-16(15-9-13(24)10-17-14(15)6-7-31(17)35(5,33)34)18(23(25,26)27)20-19(11)28-22(3,4)21-30-29-12(2)32(20)21;1-14(2)15(3,4)22-16(21-14)12-8-10(17)9-13-11(12)6-7-18(13)23(5,19)20;1-6-5-8(15)9(14(16,17)18)11-10(6)19-13(3,4)12-21-20-7(2)22(11)12/h6-10,28H,1-5H3;6-9H,1-5H3;5,19H,1-4H3
• InChIKey: KYVNMZKEKHLFOS-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 182.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.90
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(6-fluoro-1-methylsulfonylindol-4-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The IUPAC name of 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(6-fluoro-1-methylsulfonylindol-4-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 167610446) is 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(6-fluoro-1-methylsulfonylindol-4-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

What is the SMILES notation for 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(6-fluoro-1-methylsulfonylindol-4-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The canonical SMILES for 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(6-fluoro-1-methylsulfonylindol-4-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is CC1(C)OB(c2cc(F)cc3c2ccn3S(C)(=O)=O)OC1(C)C.Cc1cc(-c2cc(F)cc3c2ccn3S(C)(=O)=O)c(C(F)(F)F)c2c1NC(C)(C)c1nnc(C)n1-2.Cc1cc(Br)c(C(F)(F)F)c2c1NC(C)(C)c1nnc(C)n1-2.

What is the InChIKey of 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(6-fluoro-1-methylsulfonylindol-4-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The InChIKey is KYVNMZKEKHLFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O2S.C15H19BFNO4S.C14H14BrF3N4/c1-11-8-16(15-9-13(24)10-17-14(15)6-7-31(17)35(5,33)34)18(23(25,26)27)20-19(11)28-22(3,4)21-30-29-12(2)32(20)21;1-14(2)15(3,4)22-16(21-14)12-8-10(17)9-13-11(12)6-7-18(13)23(5,19)20;1-6-5-8(15)9(14(16,17)18)11-10(6)19-13(3,4)12-21-20-7(2)22(11)12/h6-10,28H,1-5H3;6-9H,1-5H3;5,19H,1-4H3.

What are the key properties of 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(6-fluoro-1-methylsulfonylindol-4-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(6-fluoro-1-methylsulfonylindol-4-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 1221.90 g/mol, XLogP of 11.35, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(6-fluoro-1-methylsulfonylindol-4-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 167610446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).