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

C21H17F4N5 — CID 146302022

IUPAC7-fluoro-8-(1H-indol-4-yl)-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1nnc2n1-c1c(cc(F)c(-c3cccc4[nH]ccc34)c1C(F)(F)F)NC2(C)C
InChIInChI=1S/C21H17F4N5/c1-10-28-29-19-20(2,3)27-15-9-13(22)16(17(21(23,24)25)18(15)30(10)19)12-5-4-6-14-11(12)7-8-26-14/h4-9,26-27H,1-3H3
InChIKeyFXRRQDAVPXRIHW-UHFFFAOYSA-N
MW415.39 g/mol
LogP5.54
Rot. Bonds1

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

7-fluoro-8-(1H-indol-4-yl)-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 146302022) has the molecular formula C21H17F4N5 and a molecular weight of 415.39 g/mol. Its IUPAC name is 7-fluoro-8-(1H-indol-4-yl)-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name7-fluoro-8-(1H-indol-4-yl)-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID146302022
Molecular FormulaC21H17F4N5
Molecular Weight415.39 g/mol
Exact Mass415.14
IUPAC Name7-fluoro-8-(1H-indol-4-yl)-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1nnc2n1-c1c(cc(F)c(-c3cccc4[nH]ccc34)c1C(F)(F)F)NC2(C)C
InChIInChI=1S/C21H17F4N5/c1-10-28-29-19-20(2,3)27-15-9-13(22)16(17(21(23,24)25)18(15)30(10)19)12-5-4-6-14-11(12)7-8-26-14/h4-9,26-27H,1-3H3
InChIKeyFXRRQDAVPXRIHW-UHFFFAOYSA-N
XLogP5.54
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.39
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-(1H-indol-4-yl)-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 7-fluoro-8-(1H-indol-4-yl)-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline (CID 146302022) is 7-fluoro-8-(1H-indol-4-yl)-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 7-fluoro-8-(1H-indol-4-yl)-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 7-fluoro-8-(1H-indol-4-yl)-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline is Cc1nnc2n1-c1c(cc(F)c(-c3cccc4[nH]ccc34)c1C(F)(F)F)NC2(C)C.
What is the InChIKey of 7-fluoro-8-(1H-indol-4-yl)-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is FXRRQDAVPXRIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5/c1-10-28-29-19-20(2,3)27-15-9-13(22)16(17(21(23,24)25)18(15)30(10)19)12-5-4-6-14-11(12)7-8-26-14/h4-9,26-27H,1-3H3.
What are the key properties of 7-fluoro-8-(1H-indol-4-yl)-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
7-fluoro-8-(1H-indol-4-yl)-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 415.39 g/mol, XLogP of 5.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-8-(1H-indol-4-yl)-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 146302022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).