8-bromo-9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;2-[4-(9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-6-fluoroindol-1-yl]ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanol

C54H62BBrF4N10O4 — CID 162014363

About 8-bromo-9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;2-[4-(9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-6-fluoroindol-1-yl]ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanol

8-bromo-9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;2-[4-(9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-6-fluoroindol-1-yl]ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanol (PubChem CID 162014363) has the molecular formula C54H62BBrF4N10O4 and a molecular weight of 1081.86 g/mol. Its IUPAC name is 8-bromo-9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;2-[4-(9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-6-fluoroindol-1-yl]ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanol.

Molecular Properties

• Compound Name: 8-bromo-9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;2-[4-(9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-6-fluoroindol-1-yl]ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanol
• PubChem CID: 162014363
• Molecular Formula: C54H62BBrF4N10O4
• Molecular Weight: 1081.86 g/mol
• Exact Mass: 1080.42
• IUPAC Name: 8-bromo-9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;2-[4-(9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-6-fluoroindol-1-yl]ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanol
• SMILES: CC1(C)OB(c2cc(F)cc3c2ccn3CCO)OC1(C)C.CCc1c(-c2cc(F)cc3c2ccn3CCO)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2.CCc1c(Br)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2
• InChI: InChI=1S/C24H25F2N5O.C16H21BFNO3.C14H16BrFN4/c1-5-15-21(17-10-14(25)11-20-16(17)6-7-30(20)8-9-32)18(26)12-19-22(15)31-13(2)28-29-23(31)24(3,4)27-19;1-15(2)16(3,4)22-17(21-15)13-9-11(18)10-14-12(13)5-6-19(14)7-8-20;1-5-8-11(15)9(16)6-10-12(8)20-7(2)18-19-13(20)14(3,4)17-10/h6-7,10-12,27,32H,5,8-9H2,1-4H3;5-6,9-10,20H,7-8H2,1-4H3;6,17H,5H2,1-4H3
• InChIKey: YTXBJMLSMZWFSR-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 154.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.86
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;2-[4-(9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-6-fluoroindol-1-yl]ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanol?

The IUPAC name of 8-bromo-9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;2-[4-(9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-6-fluoroindol-1-yl]ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanol (CID 162014363) is 8-bromo-9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;2-[4-(9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-6-fluoroindol-1-yl]ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanol.

What is the SMILES notation for 8-bromo-9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;2-[4-(9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-6-fluoroindol-1-yl]ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanol?

The canonical SMILES for 8-bromo-9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;2-[4-(9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-6-fluoroindol-1-yl]ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanol is CC1(C)OB(c2cc(F)cc3c2ccn3CCO)OC1(C)C.CCc1c(-c2cc(F)cc3c2ccn3CCO)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2.CCc1c(Br)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2.

What is the InChIKey of 8-bromo-9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;2-[4-(9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-6-fluoroindol-1-yl]ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanol?

The InChIKey is YTXBJMLSMZWFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O.C16H21BFNO3.C14H16BrFN4/c1-5-15-21(17-10-14(25)11-20-16(17)6-7-30(20)8-9-32)18(26)12-19-22(15)31-13(2)28-29-23(31)24(3,4)27-19;1-15(2)16(3,4)22-17(21-15)13-9-11(18)10-14-12(13)5-6-19(14)7-8-20;1-5-8-11(15)9(16)6-10-12(8)20-7(2)18-19-13(20)14(3,4)17-10/h6-7,10-12,27,32H,5,8-9H2,1-4H3;5-6,9-10,20H,7-8H2,1-4H3;6,17H,5H2,1-4H3.

What are the key properties of 8-bromo-9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;2-[4-(9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-6-fluoroindol-1-yl]ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanol?

8-bromo-9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;2-[4-(9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-6-fluoroindol-1-yl]ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanol has a molecular weight of 1081.86 g/mol, XLogP of 10.46, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;2-[4-(9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-6-fluoroindol-1-yl]ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanol is sourced from PubChem (CID 162014363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).