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

C17H9BrClF2N3O2 — CID 159936636

IUPAC3-[2-(bromomethyl)-7-fluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccc(F)c3c2CC(CBr)=N3)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H9BrClF2N3O2/c18-7-8-5-11-10(2-4-14(21)15(11)22-8)16-23-26-17(25)24(16)9-1-3-13(20)12(19)6-9/h1-4,6H,5,7H2
InChIKeyOAIJCKCWVXOUCT-UHFFFAOYSA-N
MW440.63 g/mol
LogP4.45
Rot. Bonds3

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

3-[2-(bromomethyl)-7-fluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one (PubChem CID 159936636) has the molecular formula C17H9BrClF2N3O2 and a molecular weight of 440.63 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-7-fluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-(bromomethyl)-7-fluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
PubChem CID159936636
Molecular FormulaC17H9BrClF2N3O2
Molecular Weight440.63 g/mol
Exact Mass438.95
IUPAC Name3-[2-(bromomethyl)-7-fluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccc(F)c3c2CC(CBr)=N3)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H9BrClF2N3O2/c18-7-8-5-11-10(2-4-14(21)15(11)22-8)16-23-26-17(25)24(16)9-1-3-13(20)12(19)6-9/h1-4,6H,5,7H2
InChIKeyOAIJCKCWVXOUCT-UHFFFAOYSA-N
XLogP4.45
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.45
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)-7-fluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-(bromomethyl)-7-fluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one (CID 159936636) is 3-[2-(bromomethyl)-7-fluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-(bromomethyl)-7-fluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-(bromomethyl)-7-fluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one is O=c1onc(-c2ccc(F)c3c2CC(CBr)=N3)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[2-(bromomethyl)-7-fluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The InChIKey is OAIJCKCWVXOUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrClF2N3O2/c18-7-8-5-11-10(2-4-14(21)15(11)22-8)16-23-26-17(25)24(16)9-1-3-13(20)12(19)6-9/h1-4,6H,5,7H2.
What are the key properties of 3-[2-(bromomethyl)-7-fluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
3-[2-(bromomethyl)-7-fluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one has a molecular weight of 440.63 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-7-fluoro-3H-indol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 159936636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).