tert-butyl 6-(2-bromoacetyl)-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate

C22H17BrFN3O5 — CID 164842700

IUPACtert-butyl 6-(2-bromoacetyl)-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N2C(=O)c3ccccc3C2=O)c2ccc(C(=O)CBr)c(F)c21
InChIInChI=1S/C22H17BrFN3O5/c1-22(2,3)32-21(31)27-17-14(9-8-13(16(17)24)15(28)10-23)18(25-27)26-19(29)11-6-4-5-7-12(11)20(26)30/h4-9H,10H2,1-3H3
InChIKeyDWYMOLNBAVOMPL-UHFFFAOYSA-N
MW502.30 g/mol
LogP4.34
Rot. Bonds3

About tert-butyl 6-(2-bromoacetyl)-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate

tert-butyl 6-(2-bromoacetyl)-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate (PubChem CID 164842700) has the molecular formula C22H17BrFN3O5 and a molecular weight of 502.30 g/mol. Its IUPAC name is tert-butyl 6-(2-bromoacetyl)-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-bromoacetyl)-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate
PubChem CID164842700
Molecular FormulaC22H17BrFN3O5
Molecular Weight502.30 g/mol
Exact Mass501.03
IUPAC Nametert-butyl 6-(2-bromoacetyl)-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N2C(=O)c3ccccc3C2=O)c2ccc(C(=O)CBr)c(F)c21
InChIInChI=1S/C22H17BrFN3O5/c1-22(2,3)32-21(31)27-17-14(9-8-13(16(17)24)15(28)10-23)18(25-27)26-19(29)11-6-4-5-7-12(11)20(26)30/h4-9H,10H2,1-3H3
InChIKeyDWYMOLNBAVOMPL-UHFFFAOYSA-N
XLogP4.34
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.30
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-bromoacetyl)-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate?
The IUPAC name of tert-butyl 6-(2-bromoacetyl)-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate (CID 164842700) is tert-butyl 6-(2-bromoacetyl)-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-bromoacetyl)-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-(2-bromoacetyl)-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(N2C(=O)c3ccccc3C2=O)c2ccc(C(=O)CBr)c(F)c21.
What is the InChIKey of tert-butyl 6-(2-bromoacetyl)-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate?
The InChIKey is DWYMOLNBAVOMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN3O5/c1-22(2,3)32-21(31)27-17-14(9-8-13(16(17)24)15(28)10-23)18(25-27)26-19(29)11-6-4-5-7-12(11)20(26)30/h4-9H,10H2,1-3H3.
What are the key properties of tert-butyl 6-(2-bromoacetyl)-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate?
tert-butyl 6-(2-bromoacetyl)-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate has a molecular weight of 502.30 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-bromoacetyl)-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate is sourced from PubChem (CID 164842700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).