8-bromo-7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-[4-(7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)indol-1-yl]ethanone;methane;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone

C51H54BBrF4N10O4 — CID 158214437

About 8-bromo-7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-[4-(7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)indol-1-yl]ethanone;methane;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone

8-bromo-7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-[4-(7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)indol-1-yl]ethanone;methane;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone (PubChem CID 158214437) has the molecular formula C51H54BBrF4N10O4 and a molecular weight of 1037.77 g/mol. Its IUPAC name is 8-bromo-7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-[4-(7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)indol-1-yl]ethanone;methane;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone.

Molecular Properties

• Compound Name: 8-bromo-7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-[4-(7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)indol-1-yl]ethanone;methane;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone
• PubChem CID: 158214437
• Molecular Formula: C51H54BBrF4N10O4
• Molecular Weight: 1037.77 g/mol
• Exact Mass: 1036.35
• IUPAC Name: 8-bromo-7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-[4-(7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)indol-1-yl]ethanone;methane;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone
• SMILES: C.CC(=O)n1ccc2c(-c3c(F)cc4c(c3F)-n3c(C)nnc3C(C)(C)N4)cccc21.CC(=O)n1ccc2c(B3OC(C)(C)C(C)(C)O3)cccc21.Cc1nnc2n1-c1c(cc(F)c(Br)c1F)NC2(C)C
• InChI: InChI=1S/C22H19F2N5O.C16H20BNO3.C12H11BrF2N4.CH4/c1-11-26-27-21-22(3,4)25-16-10-15(23)18(19(24)20(16)29(11)21)14-6-5-7-17-13(14)8-9-28(17)12(2)30;1-11(19)18-10-9-12-13(7-6-8-14(12)18)17-20-15(2,3)16(4,5)21-17;1-5-17-18-11-12(2,3)16-7-4-6(14)8(13)9(15)10(7)19(5)11;/h5-10,25H,1-4H3;6-10H,1-5H3;4,16H,1-3H3;1H4
• InChIKey: GCLXGKABUWEBEJ-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 147.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.77
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-[4-(7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)indol-1-yl]ethanone;methane;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone?

The IUPAC name of 8-bromo-7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-[4-(7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)indol-1-yl]ethanone;methane;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone (CID 158214437) is 8-bromo-7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-[4-(7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)indol-1-yl]ethanone;methane;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone.

What is the SMILES notation for 8-bromo-7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-[4-(7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)indol-1-yl]ethanone;methane;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone?

The canonical SMILES for 8-bromo-7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-[4-(7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)indol-1-yl]ethanone;methane;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone is C.CC(=O)n1ccc2c(-c3c(F)cc4c(c3F)-n3c(C)nnc3C(C)(C)N4)cccc21.CC(=O)n1ccc2c(B3OC(C)(C)C(C)(C)O3)cccc21.Cc1nnc2n1-c1c(cc(F)c(Br)c1F)NC2(C)C.

What is the InChIKey of 8-bromo-7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-[4-(7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)indol-1-yl]ethanone;methane;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone?

The InChIKey is GCLXGKABUWEBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O.C16H20BNO3.C12H11BrF2N4.CH4/c1-11-26-27-21-22(3,4)25-16-10-15(23)18(19(24)20(16)29(11)21)14-6-5-7-17-13(14)8-9-28(17)12(2)30;1-11(19)18-10-9-12-13(7-6-8-14(12)18)17-20-15(2,3)16(4,5)21-17;1-5-17-18-11-12(2,3)16-7-4-6(14)8(13)9(15)10(7)19(5)11;/h5-10,25H,1-4H3;6-10H,1-5H3;4,16H,1-3H3;1H4.

What are the key properties of 8-bromo-7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-[4-(7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)indol-1-yl]ethanone;methane;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone?

8-bromo-7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-[4-(7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)indol-1-yl]ethanone;methane;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone has a molecular weight of 1037.77 g/mol, XLogP of 11.31, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-[4-(7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)indol-1-yl]ethanone;methane;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone is sourced from PubChem (CID 158214437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).