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

C22H19F4N5 — CID 146302045

IUPAC7-fluoro-1,4,4-trimethyl-8-(3-methyl-1H-indol-7-yl)-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1c[nH]c2c(-c3c(F)cc4c(c3C(F)(F)F)-n3c(C)nnc3C(C)(C)N4)cccc12
InChIInChI=1S/C22H19F4N5/c1-10-9-27-18-12(10)6-5-7-13(18)16-14(23)8-15-19(17(16)22(24,25)26)31-11(2)29-30-20(31)21(3,4)28-15/h5-9,27-28H,1-4H3
InChIKeyVUXSKUFLFHPHCI-UHFFFAOYSA-N
MW429.42 g/mol
LogP5.85
Rot. Bonds1

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

7-fluoro-1,4,4-trimethyl-8-(3-methyl-1H-indol-7-yl)-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 146302045) has the molecular formula C22H19F4N5 and a molecular weight of 429.42 g/mol. Its IUPAC name is 7-fluoro-1,4,4-trimethyl-8-(3-methyl-1H-indol-7-yl)-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name7-fluoro-1,4,4-trimethyl-8-(3-methyl-1H-indol-7-yl)-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID146302045
Molecular FormulaC22H19F4N5
Molecular Weight429.42 g/mol
Exact Mass429.16
IUPAC Name7-fluoro-1,4,4-trimethyl-8-(3-methyl-1H-indol-7-yl)-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1c[nH]c2c(-c3c(F)cc4c(c3C(F)(F)F)-n3c(C)nnc3C(C)(C)N4)cccc12
InChIInChI=1S/C22H19F4N5/c1-10-9-27-18-12(10)6-5-7-13(18)16-14(23)8-15-19(17(16)22(24,25)26)31-11(2)29-30-20(31)21(3,4)28-15/h5-9,27-28H,1-4H3
InChIKeyVUXSKUFLFHPHCI-UHFFFAOYSA-N
XLogP5.85
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1,4,4-trimethyl-8-(3-methyl-1H-indol-7-yl)-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 7-fluoro-1,4,4-trimethyl-8-(3-methyl-1H-indol-7-yl)-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline (CID 146302045) is 7-fluoro-1,4,4-trimethyl-8-(3-methyl-1H-indol-7-yl)-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 7-fluoro-1,4,4-trimethyl-8-(3-methyl-1H-indol-7-yl)-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 7-fluoro-1,4,4-trimethyl-8-(3-methyl-1H-indol-7-yl)-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline is Cc1c[nH]c2c(-c3c(F)cc4c(c3C(F)(F)F)-n3c(C)nnc3C(C)(C)N4)cccc12.
What is the InChIKey of 7-fluoro-1,4,4-trimethyl-8-(3-methyl-1H-indol-7-yl)-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is VUXSKUFLFHPHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5/c1-10-9-27-18-12(10)6-5-7-13(18)16-14(23)8-15-19(17(16)22(24,25)26)31-11(2)29-30-20(31)21(3,4)28-15/h5-9,27-28H,1-4H3.
What are the key properties of 7-fluoro-1,4,4-trimethyl-8-(3-methyl-1H-indol-7-yl)-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
7-fluoro-1,4,4-trimethyl-8-(3-methyl-1H-indol-7-yl)-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 429.42 g/mol, XLogP of 5.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1,4,4-trimethyl-8-(3-methyl-1H-indol-7-yl)-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 146302045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).