3-[2-(bromomethyl)-6,7-difluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one

C17H8BrClF3N3O2 — CID 157434101

IUPAC3-[2-(bromomethyl)-6,7-difluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2cc(F)c(F)c3c2CC(CBr)=N3)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H8BrClF3N3O2/c18-6-7-3-9-10(5-13(21)14(22)15(9)23-7)16-24-27-17(26)25(16)8-1-2-12(20)11(19)4-8/h1-2,4-5H,3,6H2
InChIKeyVJHUTSVOZUFRCV-UHFFFAOYSA-N
MW458.62 g/mol
LogP4.59
Rot. Bonds3

About 3-[2-(bromomethyl)-6,7-difluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one

3-[2-(bromomethyl)-6,7-difluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one (PubChem CID 157434101) has the molecular formula C17H8BrClF3N3O2 and a molecular weight of 458.62 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-6,7-difluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-(bromomethyl)-6,7-difluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
PubChem CID157434101
Molecular FormulaC17H8BrClF3N3O2
Molecular Weight458.62 g/mol
Exact Mass456.94
IUPAC Name3-[2-(bromomethyl)-6,7-difluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2cc(F)c(F)c3c2CC(CBr)=N3)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H8BrClF3N3O2/c18-6-7-3-9-10(5-13(21)14(22)15(9)23-7)16-24-27-17(26)25(16)8-1-2-12(20)11(19)4-8/h1-2,4-5H,3,6H2
InChIKeyVJHUTSVOZUFRCV-UHFFFAOYSA-N
XLogP4.59
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-6,7-difluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-(bromomethyl)-6,7-difluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one (CID 157434101) is 3-[2-(bromomethyl)-6,7-difluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-(bromomethyl)-6,7-difluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-(bromomethyl)-6,7-difluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one is O=c1onc(-c2cc(F)c(F)c3c2CC(CBr)=N3)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[2-(bromomethyl)-6,7-difluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The InChIKey is VJHUTSVOZUFRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8BrClF3N3O2/c18-6-7-3-9-10(5-13(21)14(22)15(9)23-7)16-24-27-17(26)25(16)8-1-2-12(20)11(19)4-8/h1-2,4-5H,3,6H2.
What are the key properties of 3-[2-(bromomethyl)-6,7-difluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
3-[2-(bromomethyl)-6,7-difluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one has a molecular weight of 458.62 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-6,7-difluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 157434101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).