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

C17H9ClF3N3O3 — CID 157434102

IUPAC4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2cc(F)c(F)c3c2CC(CO)=N3)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H9ClF3N3O3/c18-11-4-8(1-2-12(11)19)24-16(23-27-17(24)26)10-5-13(20)14(21)15-9(10)3-7(6-25)22-15/h1-2,4-5,25H,3,6H2
InChIKeyNJXHBPNYYRBDNU-UHFFFAOYSA-N
MW395.72 g/mol
LogP3.18
Rot. Bonds3

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

4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one (PubChem CID 157434102) has the molecular formula C17H9ClF3N3O3 and a molecular weight of 395.72 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one
PubChem CID157434102
Molecular FormulaC17H9ClF3N3O3
Molecular Weight395.72 g/mol
Exact Mass395.03
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2cc(F)c(F)c3c2CC(CO)=N3)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H9ClF3N3O3/c18-11-4-8(1-2-12(11)19)24-16(23-27-17(24)26)10-5-13(20)14(21)15-9(10)3-7(6-25)22-15/h1-2,4-5,25H,3,6H2
InChIKeyNJXHBPNYYRBDNU-UHFFFAOYSA-N
XLogP3.18
TPSA80.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.72
LogP ≤ 53.18
H-Bond Donors ≤ 51
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-(hydroxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one (CID 157434102) is 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-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-(hydroxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one is O=c1onc(-c2cc(F)c(F)c3c2CC(CO)=N3)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is NJXHBPNYYRBDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF3N3O3/c18-11-4-8(1-2-12(11)19)24-16(23-27-17(24)26)10-5-13(20)14(21)15-9(10)3-7(6-25)22-15/h1-2,4-5,25H,3,6H2.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one?
4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-(hydroxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 395.72 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 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-(hydroxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 157434102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).