3-[3-(4-ethoxyphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole

C25H21N3O2 — CID 127028022

IUPAC3-[3-(4-ethoxyphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)c2)cc1
InChIInChI=1S/C25H21N3O2/c1-2-29-21-12-10-17(11-13-21)18-6-5-7-19(14-18)25-27-24(30-28-25)15-20-16-26-23-9-4-3-8-22(20)23/h3-14,16,26H,2,15H2,1H3
InChIKeyYCJGLLBMMMOWGR-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.87
Rot. Bonds6

About 3-[3-(4-ethoxyphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole

3-[3-(4-ethoxyphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole (PubChem CID 127028022) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-(4-ethoxyphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
PubChem CID127028022
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name3-[3-(4-ethoxyphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)c2)cc1
InChIInChI=1S/C25H21N3O2/c1-2-29-21-12-10-17(11-13-21)18-6-5-7-19(14-18)25-27-24(30-28-25)15-20-16-26-23-9-4-3-8-22(20)23/h3-14,16,26H,2,15H2,1H3
InChIKeyYCJGLLBMMMOWGR-UHFFFAOYSA-N
XLogP5.87
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3-(4-ethoxyphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole (CID 127028022) is 3-[3-(4-ethoxyphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-(4-ethoxyphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-(4-ethoxyphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole is CCOc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)c2)cc1.
What is the InChIKey of 3-[3-(4-ethoxyphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is YCJGLLBMMMOWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-2-29-21-12-10-17(11-13-21)18-6-5-7-19(14-18)25-27-24(30-28-25)15-20-16-26-23-9-4-3-8-22(20)23/h3-14,16,26H,2,15H2,1H3.
What are the key properties of 3-[3-(4-ethoxyphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole?
3-[3-(4-ethoxyphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 395.46 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethoxyphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 127028022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).