5-(1H-indol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole

C23H14F3N3O2 — CID 118730566

IUPAC5-(1H-indol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4ccc5[nH]ccc5c4)n3)cc2)cc1
InChIInChI=1S/C23H14F3N3O2/c24-23(25,26)17-4-8-19(9-5-17)30-18-6-1-14(2-7-18)21-28-22(31-29-21)16-3-10-20-15(13-16)11-12-27-20/h1-13,27H
InChIKeySMSANHUIXYNRJS-UHFFFAOYSA-N
MW421.38 g/mol
LogP6.70
Rot. Bonds4

About 5-(1H-indol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole

5-(1H-indol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole (PubChem CID 118730566) has the molecular formula C23H14F3N3O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 5-(1H-indol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1H-indol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
PubChem CID118730566
Molecular FormulaC23H14F3N3O2
Molecular Weight421.38 g/mol
Exact Mass421.10
IUPAC Name5-(1H-indol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4ccc5[nH]ccc5c4)n3)cc2)cc1
InChIInChI=1S/C23H14F3N3O2/c24-23(25,26)17-4-8-19(9-5-17)30-18-6-1-14(2-7-18)21-28-22(31-29-21)16-3-10-20-15(13-16)11-12-27-20/h1-13,27H
InChIKeySMSANHUIXYNRJS-UHFFFAOYSA-N
XLogP6.70
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(1H-indol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole (CID 118730566) is 5-(1H-indol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1H-indol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(1H-indol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4ccc5[nH]ccc5c4)n3)cc2)cc1.
What is the InChIKey of 5-(1H-indol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The InChIKey is SMSANHUIXYNRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O2/c24-23(25,26)17-4-8-19(9-5-17)30-18-6-1-14(2-7-18)21-28-22(31-29-21)16-3-10-20-15(13-16)11-12-27-20/h1-13,27H.
What are the key properties of 5-(1H-indol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
5-(1H-indol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole has a molecular weight of 421.38 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 118730566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).