3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal

C23H20F3N3O3 — CID 154559619

About 3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal

3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal (PubChem CID 154559619) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is 3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal.

Molecular Properties

• Compound Name: 3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal
• PubChem CID: 154559619
• Molecular Formula: C23H20F3N3O3
• Molecular Weight: 443.43 g/mol
• Exact Mass: 443.15
• IUPAC Name: 3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3ccn4CCC=O)no2)cc1C(F)(F)F
• InChI: InChI=1S/C23H20F3N3O3/c1-14(2)31-20-8-7-15(13-18(20)23(24,25)26)22-27-21(28-32-22)17-5-3-6-19-16(17)9-11-29(19)10-4-12-30/h3,5-9,11-14H,4,10H2,1-2H3
• InChIKey: QHNZRQPGSLJIES-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 70.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.43
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal?

The IUPAC name of 3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal (CID 154559619) is 3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal.

What is the SMILES notation for 3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal?

The canonical SMILES for 3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal is CC(C)Oc1ccc(-c2nc(-c3cccc4c3ccn4CCC=O)no2)cc1C(F)(F)F.

What is the InChIKey of 3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal?

The InChIKey is QHNZRQPGSLJIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c1-14(2)31-20-8-7-15(13-18(20)23(24,25)26)22-27-21(28-32-22)17-5-3-6-19-16(17)9-11-29(19)10-4-12-30/h3,5-9,11-14H,4,10H2,1-2H3.

What are the key properties of 3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal?

3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal has a molecular weight of 443.43 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal is sourced from PubChem (CID 154559619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).