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

C16H6Cl2F3N3O2 — CID 159179560

IUPAC3-(2-chloro-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(Cl)=N3)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H6Cl2F3N3O2/c17-9-3-6(1-2-10(9)19)24-15(23-26-16(24)25)8-4-11(20)13(21)14-7(8)5-12(18)22-14/h1-4H,5H2
InChIKeyKMSCSAAEGMTQJT-UHFFFAOYSA-N
MW400.14 g/mol
LogP4.39
Rot. Bonds2

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

3-(2-chloro-6,7-difluoro-3H-indol-4-yl)-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one (PubChem CID 159179560) has the molecular formula C16H6Cl2F3N3O2 and a molecular weight of 400.14 g/mol. Its IUPAC name is 3-(2-chloro-6,7-difluoro-3H-indol-4-yl)-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(2-chloro-6,7-difluoro-3H-indol-4-yl)-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
PubChem CID159179560
Molecular FormulaC16H6Cl2F3N3O2
Molecular Weight400.14 g/mol
Exact Mass398.98
IUPAC Name3-(2-chloro-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(Cl)=N3)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H6Cl2F3N3O2/c17-9-3-6(1-2-10(9)19)24-15(23-26-16(24)25)8-4-11(20)13(21)14-7(8)5-12(18)22-14/h1-4H,5H2
InChIKeyKMSCSAAEGMTQJT-UHFFFAOYSA-N
XLogP4.39
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.14
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6,7-difluoro-3H-indol-4-yl)-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(2-chloro-6,7-difluoro-3H-indol-4-yl)-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one (CID 159179560) is 3-(2-chloro-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-chloro-6,7-difluoro-3H-indol-4-yl)-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(2-chloro-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(Cl)=N3)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-6,7-difluoro-3H-indol-4-yl)-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The InChIKey is KMSCSAAEGMTQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6Cl2F3N3O2/c17-9-3-6(1-2-10(9)19)24-15(23-26-16(24)25)8-4-11(20)13(21)14-7(8)5-12(18)22-14/h1-4H,5H2.
What are the key properties of 3-(2-chloro-6,7-difluoro-3H-indol-4-yl)-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
3-(2-chloro-6,7-difluoro-3H-indol-4-yl)-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one has a molecular weight of 400.14 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6,7-difluoro-3H-indol-4-yl)-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 159179560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).