5-(1-benzyl-2,3-dimethylindol-5-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole

C25H20FN3O — CID 19324643

IUPAC5-(1-benzyl-2,3-dimethylindol-5-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(-c3nc(-c4ccc(F)cc4)no3)cc12
InChIInChI=1S/C25H20FN3O/c1-16-17(2)29(15-18-6-4-3-5-7-18)23-13-10-20(14-22(16)23)25-27-24(28-30-25)19-8-11-21(26)12-9-19/h3-14H,15H2,1-2H3
InChIKeyPPJMJFIIZZGNJF-UHFFFAOYSA-N
MW397.45 g/mol
LogP6.16
Rot. Bonds4

About 5-(1-benzyl-2,3-dimethylindol-5-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole

5-(1-benzyl-2,3-dimethylindol-5-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 19324643) has the molecular formula C25H20FN3O and a molecular weight of 397.45 g/mol. Its IUPAC name is 5-(1-benzyl-2,3-dimethylindol-5-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-benzyl-2,3-dimethylindol-5-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID19324643
Molecular FormulaC25H20FN3O
Molecular Weight397.45 g/mol
Exact Mass397.16
IUPAC Name5-(1-benzyl-2,3-dimethylindol-5-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(-c3nc(-c4ccc(F)cc4)no3)cc12
InChIInChI=1S/C25H20FN3O/c1-16-17(2)29(15-18-6-4-3-5-7-18)23-13-10-20(14-22(16)23)25-27-24(28-30-25)19-8-11-21(26)12-9-19/h3-14H,15H2,1-2H3
InChIKeyPPJMJFIIZZGNJF-UHFFFAOYSA-N
XLogP6.16
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.45
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyl-2,3-dimethylindol-5-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-benzyl-2,3-dimethylindol-5-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole (CID 19324643) is 5-(1-benzyl-2,3-dimethylindol-5-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-benzyl-2,3-dimethylindol-5-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-benzyl-2,3-dimethylindol-5-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole is Cc1c(C)n(Cc2ccccc2)c2ccc(-c3nc(-c4ccc(F)cc4)no3)cc12.
What is the InChIKey of 5-(1-benzyl-2,3-dimethylindol-5-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is PPJMJFIIZZGNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O/c1-16-17(2)29(15-18-6-4-3-5-7-18)23-13-10-20(14-22(16)23)25-27-24(28-30-25)19-8-11-21(26)12-9-19/h3-14H,15H2,1-2H3.
What are the key properties of 5-(1-benzyl-2,3-dimethylindol-5-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole?
5-(1-benzyl-2,3-dimethylindol-5-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 397.45 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyl-2,3-dimethylindol-5-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 19324643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).