1-(8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)ethanol;1-[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne

C100H101BBrF8IN20O6 — CID 158344847

About 1-(8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)ethanol;1-[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne

1-(8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)ethanol;1-[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne (PubChem CID 158344847) has the molecular formula C100H101BBrF8IN20O6 and a molecular weight of 2048.65 g/mol. Its IUPAC name is 1-(8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)ethanol;1-[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne.

Molecular Properties

• Compound Name: 1-(8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)ethanol;1-[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne
• PubChem CID: 158344847
• Molecular Formula: C100H101BBrF8IN20O6
• Molecular Weight: 2048.65 g/mol
• Exact Mass: 2046.64
• IUPAC Name: 1-(8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)ethanol;1-[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne
• SMILES: C#CC.CC#Cc1c[nH]c2c(-c3c(F)cc4c(c3C)-n3c(C(C)O)nnc3C(C)(C)N4)cc(F)cc12.CC1(C)OB(c2cc(F)cc3cc[nH]c23)OC1(C)C.Cc1c(-c2cc(F)cc3c(I)c[nH]c23)c(F)cc2c1-n1c(C(C)O)nnc1C(C)(C)N2.Cc1c(-c2cc(F)cc3cc[nH]c23)c(F)cc2c1-n1c(C(C)O)nnc1C(C)(C)N2.Cc1c(Br)c(F)cc2c1-n1c(C(C)O)nnc1C(C)(C)N2
• InChI: InChI=1S/C25H23F2N5O.C22H20F2IN5O.C22H21F2N5O.C14H17BFNO2.C14H16BrFN4O.C3H4/c1-6-7-14-11-28-21-16(14)8-15(26)9-17(21)20-12(2)22-19(10-18(20)27)29-25(4,5)24-31-30-23(13(3)33)32(22)24;1-9-17(13-6-11(23)5-12-15(25)8-26-18(12)13)14(24)7-16-19(9)30-20(10(2)31)28-29-21(30)22(3,4)27-16;1-10-17(14-8-13(23)7-12-5-6-25-18(12)14)15(24)9-16-19(10)29-20(11(2)30)27-28-21(29)22(3,4)26-16;1-13(2)14(3,4)19-15(18-13)11-8-10(16)7-9-5-6-17-12(9)11;1-6-10(15)8(16)5-9-11(6)20-12(7(2)21)18-19-13(20)14(3,4)17-9;1-3-2/h8-11,13,28-29,33H,1-5H3;5-8,10,26-27,31H,1-4H3;5-9,11,25-26,30H,1-4H3;5-8,17H,1-4H3;5,7,17,21H,1-4H3;1H,2H3
• InChIKey: GRPIHJXLKPKGML-UHFFFAOYSA-N
• XLogP: 21.56
• TPSA: 333.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2048.65
LogP ≤ 5	21.56
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)ethanol;1-[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne?

The IUPAC name of 1-(8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)ethanol;1-[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne (CID 158344847) is 1-(8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)ethanol;1-[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne.

What is the SMILES notation for 1-(8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)ethanol;1-[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne?

The canonical SMILES for 1-(8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)ethanol;1-[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne is C#CC.CC#Cc1c[nH]c2c(-c3c(F)cc4c(c3C)-n3c(C(C)O)nnc3C(C)(C)N4)cc(F)cc12.CC1(C)OB(c2cc(F)cc3cc[nH]c23)OC1(C)C.Cc1c(-c2cc(F)cc3c(I)c[nH]c23)c(F)cc2c1-n1c(C(C)O)nnc1C(C)(C)N2.Cc1c(-c2cc(F)cc3cc[nH]c23)c(F)cc2c1-n1c(C(C)O)nnc1C(C)(C)N2.Cc1c(Br)c(F)cc2c1-n1c(C(C)O)nnc1C(C)(C)N2.

What is the InChIKey of 1-(8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)ethanol;1-[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne?

The InChIKey is GRPIHJXLKPKGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O.C22H20F2IN5O.C22H21F2N5O.C14H17BFNO2.C14H16BrFN4O.C3H4/c1-6-7-14-11-28-21-16(14)8-15(26)9-17(21)20-12(2)22-19(10-18(20)27)29-25(4,5)24-31-30-23(13(3)33)32(22)24;1-9-17(13-6-11(23)5-12-15(25)8-26-18(12)13)14(24)7-16-19(9)30-20(10(2)31)28-29-21(30)22(3,4)27-16;1-10-17(14-8-13(23)7-12-5-6-25-18(12)14)15(24)9-16-19(10)29-20(11(2)30)27-28-21(29)22(3,4)26-16;1-13(2)14(3,4)19-15(18-13)11-8-10(16)7-9-5-6-17-12(9)11;1-6-10(15)8(16)5-9-11(6)20-12(7(2)21)18-19-13(20)14(3,4)17-9;1-3-2/h8-11,13,28-29,33H,1-5H3;5-8,10,26-27,31H,1-4H3;5-9,11,25-26,30H,1-4H3;5-8,17H,1-4H3;5,7,17,21H,1-4H3;1H,2H3.

What are the key properties of 1-(8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)ethanol;1-[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne?

1-(8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)ethanol;1-[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne has a molecular weight of 2048.65 g/mol, XLogP of 21.56, 8 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)ethanol;1-[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;1-[7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne is sourced from PubChem (CID 158344847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).