1-ethyl-7-fluoro-8-(6-fluoro-1H-indol-4-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline

C22H21F2N5 — CID 146302026

IUPAC1-ethyl-7-fluoro-8-(6-fluoro-1H-indol-4-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCCc1nnc2n1-c1c(cc(F)c(-c3cc(F)cc4[nH]ccc34)c1C)NC2(C)C
InChIInChI=1S/C22H21F2N5/c1-5-18-27-28-21-22(3,4)26-17-10-15(24)19(11(2)20(17)29(18)21)14-8-12(23)9-16-13(14)6-7-25-16/h6-10,25-26H,5H2,1-4H3
InChIKeyXOLNGWPPLLSCBI-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.23
Rot. Bonds2

About 1-ethyl-7-fluoro-8-(6-fluoro-1H-indol-4-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline

1-ethyl-7-fluoro-8-(6-fluoro-1H-indol-4-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 146302026) has the molecular formula C22H21F2N5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-ethyl-7-fluoro-8-(6-fluoro-1H-indol-4-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name1-ethyl-7-fluoro-8-(6-fluoro-1H-indol-4-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID146302026
Molecular FormulaC22H21F2N5
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Name1-ethyl-7-fluoro-8-(6-fluoro-1H-indol-4-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCCc1nnc2n1-c1c(cc(F)c(-c3cc(F)cc4[nH]ccc34)c1C)NC2(C)C
InChIInChI=1S/C22H21F2N5/c1-5-18-27-28-21-22(3,4)26-17-10-15(24)19(11(2)20(17)29(18)21)14-8-12(23)9-16-13(14)6-7-25-16/h6-10,25-26H,5H2,1-4H3
InChIKeyXOLNGWPPLLSCBI-UHFFFAOYSA-N
XLogP5.23
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-fluoro-8-(6-fluoro-1H-indol-4-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 1-ethyl-7-fluoro-8-(6-fluoro-1H-indol-4-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline (CID 146302026) is 1-ethyl-7-fluoro-8-(6-fluoro-1H-indol-4-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 1-ethyl-7-fluoro-8-(6-fluoro-1H-indol-4-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 1-ethyl-7-fluoro-8-(6-fluoro-1H-indol-4-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline is CCc1nnc2n1-c1c(cc(F)c(-c3cc(F)cc4[nH]ccc34)c1C)NC2(C)C.
What is the InChIKey of 1-ethyl-7-fluoro-8-(6-fluoro-1H-indol-4-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is XOLNGWPPLLSCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5/c1-5-18-27-28-21-22(3,4)26-17-10-15(24)19(11(2)20(17)29(18)21)14-8-12(23)9-16-13(14)6-7-25-16/h6-10,25-26H,5H2,1-4H3.
What are the key properties of 1-ethyl-7-fluoro-8-(6-fluoro-1H-indol-4-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
1-ethyl-7-fluoro-8-(6-fluoro-1H-indol-4-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 393.44 g/mol, XLogP of 5.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-fluoro-8-(6-fluoro-1H-indol-4-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 146302026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).