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

C18H11ClF3N3O3 — CID 157074298

IUPAC4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one
SMILESCOCC1=Nc2c(F)c(F)cc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c2C1
InChIInChI=1S/C18H11ClF3N3O3/c1-27-7-8-4-10-11(6-14(21)15(22)16(10)23-8)17-24-28-18(26)25(17)9-2-3-13(20)12(19)5-9/h2-3,5-6H,4,7H2,1H3
InChIKeyACUGDXGWPWTYAE-UHFFFAOYSA-N
MW409.75 g/mol
LogP3.84
Rot. Bonds4

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

4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one (PubChem CID 157074298) has the molecular formula C18H11ClF3N3O3 and a molecular weight of 409.75 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one
PubChem CID157074298
Molecular FormulaC18H11ClF3N3O3
Molecular Weight409.75 g/mol
Exact Mass409.04
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one
SMILESCOCC1=Nc2c(F)c(F)cc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c2C1
InChIInChI=1S/C18H11ClF3N3O3/c1-27-7-8-4-10-11(6-14(21)15(22)16(10)23-8)17-24-28-18(26)25(17)9-2-3-13(20)12(19)5-9/h2-3,5-6H,4,7H2,1H3
InChIKeyACUGDXGWPWTYAE-UHFFFAOYSA-N
XLogP3.84
TPSA69.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.75
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one (CID 157074298) is 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one is COCC1=Nc2c(F)c(F)cc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c2C1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is ACUGDXGWPWTYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O3/c1-27-7-8-4-10-11(6-14(21)15(22)16(10)23-8)17-24-28-18(26)25(17)9-2-3-13(20)12(19)5-9/h2-3,5-6H,4,7H2,1H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one?
4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 409.75 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 157074298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).