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

C96H93BBrF8IN20O6 — CID 157107938

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

(8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)methanol;[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methanol;[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]methanol;[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]methanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne (PubChem CID 157107938) has the molecular formula C96H93BBrF8IN20O6 and a molecular weight of 1992.54 g/mol. Its IUPAC name is (8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)methanol;[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methanol;[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]methanol;[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]methanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne.

Molecular Properties

• Compound Name: (8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)methanol;[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methanol;[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]methanol;[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]methanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne
• PubChem CID: 157107938
• Molecular Formula: C96H93BBrF8IN20O6
• Molecular Weight: 1992.54 g/mol
• Exact Mass: 1990.58
• IUPAC Name: (8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)methanol;[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methanol;[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]methanol;[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]methanol;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(CO)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(CO)nnc1C(C)(C)N2.Cc1c(-c2cc(F)cc3cc[nH]c23)c(F)cc2c1-n1c(CO)nnc1C(C)(C)N2.Cc1c(Br)c(F)cc2c1-n1c(CO)nnc1C(C)(C)N2
• InChI: InChI=1S/C24H21F2N5O.C21H18F2IN5O.C21H19F2N5O.C14H17BFNO2.C13H14BrFN4O.C3H4/c1-5-6-13-10-27-21-15(13)7-14(25)8-16(21)20-12(2)22-18(9-17(20)26)28-24(3,4)23-30-29-19(11-32)31(22)23;1-9-17(12-5-10(22)4-11-14(24)7-25-18(11)12)13(23)6-15-19(9)29-16(8-30)27-28-20(29)21(2,3)26-15;1-10-17(13-7-12(22)6-11-4-5-24-18(11)13)14(23)8-15-19(10)28-16(9-29)26-27-20(28)21(2,3)25-15;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(14)7(15)4-8-11(6)19-9(5-20)17-18-12(19)13(2,3)16-8;1-3-2/h7-10,27-28,32H,11H2,1-4H3;4-7,25-26,30H,8H2,1-3H3;4-8,24-25,29H,9H2,1-3H3;5-8,17H,1-4H3;4,16,20H,5H2,1-3H3;1H,2H3
• InChIKey: AGNACQQVQDEILD-UHFFFAOYSA-N
• XLogP: 19.32
• TPSA: 333.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1992.54
LogP ≤ 5	19.32
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 (8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)methanol;[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methanol;[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]methanol;[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]methanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne?

The IUPAC name of (8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)methanol;[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methanol;[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]methanol;[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]methanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne (CID 157107938) is (8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)methanol;[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methanol;[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]methanol;[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]methanol;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 (8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)methanol;[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methanol;[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]methanol;[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]methanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne?

The canonical SMILES for (8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)methanol;[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methanol;[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]methanol;[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]methanol;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(CO)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(CO)nnc1C(C)(C)N2.Cc1c(-c2cc(F)cc3cc[nH]c23)c(F)cc2c1-n1c(CO)nnc1C(C)(C)N2.Cc1c(Br)c(F)cc2c1-n1c(CO)nnc1C(C)(C)N2.

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

The InChIKey is AGNACQQVQDEILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O.C21H18F2IN5O.C21H19F2N5O.C14H17BFNO2.C13H14BrFN4O.C3H4/c1-5-6-13-10-27-21-15(13)7-14(25)8-16(21)20-12(2)22-18(9-17(20)26)28-24(3,4)23-30-29-19(11-32)31(22)23;1-9-17(12-5-10(22)4-11-14(24)7-25-18(11)12)13(23)6-15-19(9)29-16(8-30)27-28-20(29)21(2,3)26-15;1-10-17(13-7-12(22)6-11-4-5-24-18(11)13)14(23)8-15-19(10)28-16(9-29)26-27-20(28)21(2,3)25-15;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(14)7(15)4-8-11(6)19-9(5-20)17-18-12(19)13(2,3)16-8;1-3-2/h7-10,27-28,32H,11H2,1-4H3;4-7,25-26,30H,8H2,1-3H3;4-8,24-25,29H,9H2,1-3H3;5-8,17H,1-4H3;4,16,20H,5H2,1-3H3;1H,2H3.

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

(8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)methanol;[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methanol;[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]methanol;[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]methanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne has a molecular weight of 1992.54 g/mol, XLogP of 19.32, 8 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (8-bromo-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)methanol;[7-fluoro-8-(5-fluoro-1H-indol-7-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]methanol;[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]methanol;[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]methanol;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne is sourced from PubChem (CID 157107938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).