tert-butyl 3-(7-bromo-4-oxo-3-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl)indole-1-carboxylate

C21H22BrN5O3 — CID 159463763

IUPACtert-butyl 3-(7-bromo-4-oxo-3-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl)indole-1-carboxylate
SMILESCC(C)n1c(-c2cn(C(=O)OC(C)(C)C)c3ccccc23)nn2c(Br)cnc2c1=O
InChIInChI=1S/C21H22BrN5O3/c1-12(2)26-17(24-27-16(22)10-23-18(27)19(26)28)14-11-25(20(29)30-21(3,4)5)15-9-7-6-8-13(14)15/h6-12H,1-5H3
InChIKeyLUXMRUHCPUIXLE-UHFFFAOYSA-N
MW472.34 g/mol
LogP4.64
Rot. Bonds2

About tert-butyl 3-(7-bromo-4-oxo-3-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl)indole-1-carboxylate

tert-butyl 3-(7-bromo-4-oxo-3-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl)indole-1-carboxylate (PubChem CID 159463763) has the molecular formula C21H22BrN5O3 and a molecular weight of 472.34 g/mol. Its IUPAC name is tert-butyl 3-(7-bromo-4-oxo-3-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-bromo-4-oxo-3-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl)indole-1-carboxylate
PubChem CID159463763
Molecular FormulaC21H22BrN5O3
Molecular Weight472.34 g/mol
Exact Mass471.09
IUPAC Nametert-butyl 3-(7-bromo-4-oxo-3-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl)indole-1-carboxylate
SMILESCC(C)n1c(-c2cn(C(=O)OC(C)(C)C)c3ccccc23)nn2c(Br)cnc2c1=O
InChIInChI=1S/C21H22BrN5O3/c1-12(2)26-17(24-27-16(22)10-23-18(27)19(26)28)14-11-25(20(29)30-21(3,4)5)15-9-7-6-8-13(14)15/h6-12H,1-5H3
InChIKeyLUXMRUHCPUIXLE-UHFFFAOYSA-N
XLogP4.64
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-bromo-4-oxo-3-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-bromo-4-oxo-3-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl)indole-1-carboxylate (CID 159463763) is tert-butyl 3-(7-bromo-4-oxo-3-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-bromo-4-oxo-3-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7-bromo-4-oxo-3-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl)indole-1-carboxylate is CC(C)n1c(-c2cn(C(=O)OC(C)(C)C)c3ccccc23)nn2c(Br)cnc2c1=O.
What is the InChIKey of tert-butyl 3-(7-bromo-4-oxo-3-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl)indole-1-carboxylate?
The InChIKey is LUXMRUHCPUIXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O3/c1-12(2)26-17(24-27-16(22)10-23-18(27)19(26)28)14-11-25(20(29)30-21(3,4)5)15-9-7-6-8-13(14)15/h6-12H,1-5H3.
What are the key properties of tert-butyl 3-(7-bromo-4-oxo-3-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl)indole-1-carboxylate?
tert-butyl 3-(7-bromo-4-oxo-3-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl)indole-1-carboxylate has a molecular weight of 472.34 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-bromo-4-oxo-3-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl)indole-1-carboxylate is sourced from PubChem (CID 159463763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).