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

C24H22F3N3O2 — CID 162555182

IUPAC3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal
SMILESCC(C)Cc1ccc(-c2nc(-c3cccc4c3ccn4CCC=O)no2)cc1C(F)(F)F
InChIInChI=1S/C24H22F3N3O2/c1-15(2)13-16-7-8-17(14-20(16)24(25,26)27)23-28-22(29-32-23)19-5-3-6-21-18(19)9-11-30(21)10-4-12-31/h3,5-9,11-12,14-15H,4,10,13H2,1-2H3
InChIKeyAEKVOUCGJRKQFW-UHFFFAOYSA-N
MW441.45 g/mol
LogP6.16
Rot. Bonds7

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

3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal (PubChem CID 162555182) has the molecular formula C24H22F3N3O2 and a molecular weight of 441.45 g/mol. Its IUPAC name is 3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal.

Molecular Properties

Compound Name3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal
PubChem CID162555182
Molecular FormulaC24H22F3N3O2
Molecular Weight441.45 g/mol
Exact Mass441.17
IUPAC Name3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal
SMILESCC(C)Cc1ccc(-c2nc(-c3cccc4c3ccn4CCC=O)no2)cc1C(F)(F)F
InChIInChI=1S/C24H22F3N3O2/c1-15(2)13-16-7-8-17(14-20(16)24(25,26)27)23-28-22(29-32-23)19-5-3-6-21-18(19)9-11-30(21)10-4-12-31/h3,5-9,11-12,14-15H,4,10,13H2,1-2H3
InChIKeyAEKVOUCGJRKQFW-UHFFFAOYSA-N
XLogP6.16
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal?
The IUPAC name of 3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal (CID 162555182) is 3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal.
What is the SMILES notation for 3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal?
The canonical SMILES for 3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal is CC(C)Cc1ccc(-c2nc(-c3cccc4c3ccn4CCC=O)no2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal?
The InChIKey is AEKVOUCGJRKQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O2/c1-15(2)13-16-7-8-17(14-20(16)24(25,26)27)23-28-22(29-32-23)19-5-3-6-21-18(19)9-11-30(21)10-4-12-31/h3,5-9,11-12,14-15H,4,10,13H2,1-2H3.
What are the key properties of 3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal?
3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal has a molecular weight of 441.45 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal is sourced from PubChem (CID 162555182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).