4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-amine

C26H27FN6 — CID 146302008

IUPAC4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-amine
SMILESCc1c(-c2cccc3c(C#CC(C)(C)N)c[nH]c23)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2
InChIInChI=1S/C26H27FN6/c1-14-21(18-9-7-8-17-16(13-29-22(17)18)10-11-25(3,4)28)19(27)12-20-23(14)33-15(2)31-32-24(33)26(5,6)30-20/h7-9,12-13,29-30H,28H2,1-6H3
InChIKeyYIYGSTAHTBASCT-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.92
Rot. Bonds1

About 4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-amine

4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-amine (PubChem CID 146302008) has the molecular formula C26H27FN6 and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-amine.

Molecular Properties

Compound Name4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-amine
PubChem CID146302008
Molecular FormulaC26H27FN6
Molecular Weight442.54 g/mol
Exact Mass442.23
IUPAC Name4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-amine
SMILESCc1c(-c2cccc3c(C#CC(C)(C)N)c[nH]c23)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2
InChIInChI=1S/C26H27FN6/c1-14-21(18-9-7-8-17-16(13-29-22(17)18)10-11-25(3,4)28)19(27)12-20-23(14)33-15(2)31-32-24(33)26(5,6)30-20/h7-9,12-13,29-30H,28H2,1-6H3
InChIKeyYIYGSTAHTBASCT-UHFFFAOYSA-N
XLogP4.92
TPSA84.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-amine?
The IUPAC name of 4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-amine (CID 146302008) is 4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-amine.
What is the SMILES notation for 4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-amine?
The canonical SMILES for 4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-amine is Cc1c(-c2cccc3c(C#CC(C)(C)N)c[nH]c23)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2.
What is the InChIKey of 4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-amine?
The InChIKey is YIYGSTAHTBASCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6/c1-14-21(18-9-7-8-17-16(13-29-22(17)18)10-11-25(3,4)28)19(27)12-20-23(14)33-15(2)31-32-24(33)26(5,6)30-20/h7-9,12-13,29-30H,28H2,1-6H3.
What are the key properties of 4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-amine?
4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-amine has a molecular weight of 442.54 g/mol, XLogP of 4.92, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-amine is sourced from PubChem (CID 146302008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).