3-chloro-5-[6-chloro-2-fluoro-3-[[5-(1H-indol-6-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile

C24H13Cl2FN4O2 — CID 25129006

IUPAC3-chloro-5-[6-chloro-2-fluoro-3-[[5-(1H-indol-6-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4ccc5cc[nH]c5c4)o3)c2F)c1
InChIInChI=1S/C24H13Cl2FN4O2/c25-17-7-13(12-28)8-18(11-17)32-23-19(26)4-3-15(22(23)27)10-21-30-31-24(33-21)16-2-1-14-5-6-29-20(14)9-16/h1-9,11,29H,10H2
InChIKeyMHCOPANXADIDAI-UHFFFAOYSA-N
MW479.30 g/mol
LogP6.92
Rot. Bonds5

About 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(1H-indol-6-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile

3-chloro-5-[6-chloro-2-fluoro-3-[[5-(1H-indol-6-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile (PubChem CID 25129006) has the molecular formula C24H13Cl2FN4O2 and a molecular weight of 479.30 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(1H-indol-6-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[6-chloro-2-fluoro-3-[[5-(1H-indol-6-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
PubChem CID25129006
Molecular FormulaC24H13Cl2FN4O2
Molecular Weight479.30 g/mol
Exact Mass478.04
IUPAC Name3-chloro-5-[6-chloro-2-fluoro-3-[[5-(1H-indol-6-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4ccc5cc[nH]c5c4)o3)c2F)c1
InChIInChI=1S/C24H13Cl2FN4O2/c25-17-7-13(12-28)8-18(11-17)32-23-19(26)4-3-15(22(23)27)10-21-30-31-24(33-21)16-2-1-14-5-6-29-20(14)9-16/h1-9,11,29H,10H2
InChIKeyMHCOPANXADIDAI-UHFFFAOYSA-N
XLogP6.92
TPSA87.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.30
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(1H-indol-6-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?
The IUPAC name of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(1H-indol-6-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile (CID 25129006) is 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(1H-indol-6-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(1H-indol-6-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(1H-indol-6-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile is N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4ccc5cc[nH]c5c4)o3)c2F)c1.
What is the InChIKey of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(1H-indol-6-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?
The InChIKey is MHCOPANXADIDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Cl2FN4O2/c25-17-7-13(12-28)8-18(11-17)32-23-19(26)4-3-15(22(23)27)10-21-30-31-24(33-21)16-2-1-14-5-6-29-20(14)9-16/h1-9,11,29H,10H2.
What are the key properties of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(1H-indol-6-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(1H-indol-6-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile has a molecular weight of 479.30 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(1H-indol-6-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile is sourced from PubChem (CID 25129006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).