tert-butyl 3-bromo-7-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indole-1-carboxylate

C26H24BrF4N5O2 — CID 146311904

IUPACtert-butyl 3-bromo-7-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indole-1-carboxylate
SMILESCc1nnc2n1-c1c(cc(F)c(-c3cccc4c(Br)cn(C(=O)OC(C)(C)C)c34)c1C(F)(F)F)NC2(C)C
InChIInChI=1S/C26H24BrF4N5O2/c1-12-33-34-22-25(5,6)32-17-10-16(28)18(19(26(29,30)31)21(17)36(12)22)14-9-7-8-13-15(27)11-35(20(13)14)23(37)38-24(2,3)4/h7-11,32H,1-6H3
InChIKeyCQCYSDNHCPFYKK-UHFFFAOYSA-N
MW594.41 g/mol
LogP7.56
Rot. Bonds1

About tert-butyl 3-bromo-7-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indole-1-carboxylate

tert-butyl 3-bromo-7-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indole-1-carboxylate (PubChem CID 146311904) has the molecular formula C26H24BrF4N5O2 and a molecular weight of 594.41 g/mol. Its IUPAC name is tert-butyl 3-bromo-7-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-7-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indole-1-carboxylate
PubChem CID146311904
Molecular FormulaC26H24BrF4N5O2
Molecular Weight594.41 g/mol
Exact Mass593.10
IUPAC Nametert-butyl 3-bromo-7-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indole-1-carboxylate
SMILESCc1nnc2n1-c1c(cc(F)c(-c3cccc4c(Br)cn(C(=O)OC(C)(C)C)c34)c1C(F)(F)F)NC2(C)C
InChIInChI=1S/C26H24BrF4N5O2/c1-12-33-34-22-25(5,6)32-17-10-16(28)18(19(26(29,30)31)21(17)36(12)22)14-9-7-8-13-15(27)11-35(20(13)14)23(37)38-24(2,3)4/h7-11,32H,1-6H3
InChIKeyCQCYSDNHCPFYKK-UHFFFAOYSA-N
XLogP7.56
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.41
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-bromo-7-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-7-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-7-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indole-1-carboxylate (CID 146311904) is tert-butyl 3-bromo-7-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-7-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-7-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indole-1-carboxylate is Cc1nnc2n1-c1c(cc(F)c(-c3cccc4c(Br)cn(C(=O)OC(C)(C)C)c34)c1C(F)(F)F)NC2(C)C.
What is the InChIKey of tert-butyl 3-bromo-7-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indole-1-carboxylate?
The InChIKey is CQCYSDNHCPFYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrF4N5O2/c1-12-33-34-22-25(5,6)32-17-10-16(28)18(19(26(29,30)31)21(17)36(12)22)14-9-7-8-13-15(27)11-35(20(13)14)23(37)38-24(2,3)4/h7-11,32H,1-6H3.
What are the key properties of tert-butyl 3-bromo-7-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indole-1-carboxylate?
tert-butyl 3-bromo-7-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indole-1-carboxylate has a molecular weight of 594.41 g/mol, XLogP of 7.56, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-7-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indole-1-carboxylate is sourced from PubChem (CID 146311904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).