7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol

C73H73F3IN15O2 — CID 161422731

About 7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol

7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol (PubChem CID 161422731) has the molecular formula C73H73F3IN15O2 and a molecular weight of 1376.39 g/mol. Its IUPAC name is 7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol
• PubChem CID: 161422731
• Molecular Formula: C73H73F3IN15O2
• Molecular Weight: 1376.39 g/mol
• Exact Mass: 1375.51
• IUPAC Name: 7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol
• SMILES: C#CC(C)(C)O.Cc1c(-c2cccc3c(C#CC(C)(C)O)c[nH]c23)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2.Cc1c(-c2cccc3c(I)c[nH]c23)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2.Cc1c(-c2cccc3cc[nH]c23)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2
• InChI: InChI=1S/C26H26FN5O.C21H19FIN5.C21H20FN5.C5H8O/c1-14-21(18-9-7-8-17-16(13-28-22(17)18)10-11-25(3,4)33)19(27)12-20-23(14)32-15(2)30-31-24(32)26(5,6)29-20;1-10-17(13-7-5-6-12-15(23)9-24-18(12)13)14(22)8-16-19(10)28-11(2)26-27-20(28)21(3,4)25-16;1-11-17(14-7-5-6-13-8-9-23-18(13)14)15(22)10-16-19(11)27-12(2)25-26-20(27)21(3,4)24-16;1-4-5(2,3)6/h7-9,12-13,28-29,33H,1-6H3;5-9,24-25H,1-4H3;5-10,23-24H,1-4H3;1,6H,2-3H3
• InChIKey: VWYKCDJRTNJFMF-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 216.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1376.39
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol?

The IUPAC name of 7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol (CID 161422731) is 7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol.

What is the SMILES notation for 7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol?

The canonical SMILES for 7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol is C#CC(C)(C)O.Cc1c(-c2cccc3c(C#CC(C)(C)O)c[nH]c23)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2.Cc1c(-c2cccc3c(I)c[nH]c23)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2.Cc1c(-c2cccc3cc[nH]c23)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2.

What is the InChIKey of 7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol?

The InChIKey is VWYKCDJRTNJFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O.C21H19FIN5.C21H20FN5.C5H8O/c1-14-21(18-9-7-8-17-16(13-28-22(17)18)10-11-25(3,4)33)19(27)12-20-23(14)32-15(2)30-31-24(32)26(5,6)29-20;1-10-17(13-7-5-6-12-15(23)9-24-18(12)13)14(22)8-16-19(10)28-11(2)26-27-20(28)21(3,4)25-16;1-11-17(14-7-5-6-13-8-9-23-18(13)14)15(22)10-16-19(11)27-12(2)25-26-20(27)21(3,4)24-16;1-4-5(2,3)6/h7-9,12-13,28-29,33H,1-6H3;5-9,24-25H,1-4H3;5-10,23-24H,1-4H3;1,6H,2-3H3.

What are the key properties of 7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol?

7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol has a molecular weight of 1376.39 g/mol, XLogP of 15.61, 3 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol is sourced from PubChem (CID 161422731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).