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

C23H21F4N5O — CID 146302069

IUPAC2-[4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol
SMILESCc1nnc2n1-c1c(cc(F)c(-c3cccc4c3ccn4CCO)c1C(F)(F)F)NC2(C)C
InChIInChI=1S/C23H21F4N5O/c1-12-29-30-21-22(2,3)28-16-11-15(24)18(19(23(25,26)27)20(16)32(12)21)14-5-4-6-17-13(14)7-8-31(17)9-10-33/h4-8,11,28,33H,9-10H2,1-3H3
InChIKeyHVFQDONVCXPTBJ-UHFFFAOYSA-N
MW459.45 g/mol
LogP5.01
Rot. Bonds3

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

2-[4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol (PubChem CID 146302069) has the molecular formula C23H21F4N5O and a molecular weight of 459.45 g/mol. Its IUPAC name is 2-[4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol
PubChem CID146302069
Molecular FormulaC23H21F4N5O
Molecular Weight459.45 g/mol
Exact Mass459.17
IUPAC Name2-[4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol
SMILESCc1nnc2n1-c1c(cc(F)c(-c3cccc4c3ccn4CCO)c1C(F)(F)F)NC2(C)C
InChIInChI=1S/C23H21F4N5O/c1-12-29-30-21-22(2,3)28-16-11-15(24)18(19(23(25,26)27)20(16)32(12)21)14-5-4-6-17-13(14)7-8-31(17)9-10-33/h4-8,11,28,33H,9-10H2,1-3H3
InChIKeyHVFQDONVCXPTBJ-UHFFFAOYSA-N
XLogP5.01
TPSA67.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol?
The IUPAC name of 2-[4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol (CID 146302069) is 2-[4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol?
The canonical SMILES for 2-[4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol is Cc1nnc2n1-c1c(cc(F)c(-c3cccc4c3ccn4CCO)c1C(F)(F)F)NC2(C)C.
What is the InChIKey of 2-[4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol?
The InChIKey is HVFQDONVCXPTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O/c1-12-29-30-21-22(2,3)28-16-11-15(24)18(19(23(25,26)27)20(16)32(12)21)14-5-4-6-17-13(14)7-8-31(17)9-10-33/h4-8,11,28,33H,9-10H2,1-3H3.
What are the key properties of 2-[4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol?
2-[4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol has a molecular weight of 459.45 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol is sourced from PubChem (CID 146302069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).