8-(3-bromo-1H-indol-7-yl)-7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline

C21H16BrF4N5 — CID 146311900

IUPAC8-(3-bromo-1H-indol-7-yl)-7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1nnc2n1-c1c(cc(F)c(-c3cccc4c(Br)c[nH]c34)c1C(F)(F)F)NC2(C)C
InChIInChI=1S/C21H16BrF4N5/c1-9-29-30-19-20(2,3)28-14-7-13(23)15(16(21(24,25)26)18(14)31(9)19)11-6-4-5-10-12(22)8-27-17(10)11/h4-8,27-28H,1-3H3
InChIKeyJFVYOKQAZZTNKP-UHFFFAOYSA-N
MW494.29 g/mol
LogP6.31
Rot. Bonds1

About 8-(3-bromo-1H-indol-7-yl)-7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline

8-(3-bromo-1H-indol-7-yl)-7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 146311900) has the molecular formula C21H16BrF4N5 and a molecular weight of 494.29 g/mol. Its IUPAC name is 8-(3-bromo-1H-indol-7-yl)-7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name8-(3-bromo-1H-indol-7-yl)-7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID146311900
Molecular FormulaC21H16BrF4N5
Molecular Weight494.29 g/mol
Exact Mass493.05
IUPAC Name8-(3-bromo-1H-indol-7-yl)-7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1nnc2n1-c1c(cc(F)c(-c3cccc4c(Br)c[nH]c34)c1C(F)(F)F)NC2(C)C
InChIInChI=1S/C21H16BrF4N5/c1-9-29-30-19-20(2,3)28-14-7-13(23)15(16(21(24,25)26)18(14)31(9)19)11-6-4-5-10-12(22)8-27-17(10)11/h4-8,27-28H,1-3H3
InChIKeyJFVYOKQAZZTNKP-UHFFFAOYSA-N
XLogP6.31
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.29
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-1H-indol-7-yl)-7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 8-(3-bromo-1H-indol-7-yl)-7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline (CID 146311900) is 8-(3-bromo-1H-indol-7-yl)-7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 8-(3-bromo-1H-indol-7-yl)-7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 8-(3-bromo-1H-indol-7-yl)-7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline is Cc1nnc2n1-c1c(cc(F)c(-c3cccc4c(Br)c[nH]c34)c1C(F)(F)F)NC2(C)C.
What is the InChIKey of 8-(3-bromo-1H-indol-7-yl)-7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is JFVYOKQAZZTNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF4N5/c1-9-29-30-19-20(2,3)28-14-7-13(23)15(16(21(24,25)26)18(14)31(9)19)11-6-4-5-10-12(22)8-27-17(10)11/h4-8,27-28H,1-3H3.
What are the key properties of 8-(3-bromo-1H-indol-7-yl)-7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
8-(3-bromo-1H-indol-7-yl)-7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 494.29 g/mol, XLogP of 6.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-1H-indol-7-yl)-7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 146311900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).