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

C22H18F3N3O2 — CID 143697863

IUPAC3-[4-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal
SMILESCCc1ccc(-c2nc(-c3cccc4c3ccn4CCC=O)no2)cc1C(F)(F)F
InChIInChI=1S/C22H18F3N3O2/c1-2-14-7-8-15(13-18(14)22(23,24)25)21-26-20(27-30-21)17-5-3-6-19-16(17)9-11-28(19)10-4-12-29/h3,5-9,11-13H,2,4,10H2,1H3
InChIKeyMPORMQKKIRFCEU-UHFFFAOYSA-N
MW413.40 g/mol
LogP5.53
Rot. Bonds6

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

3-[4-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal (PubChem CID 143697863) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is 3-[4-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal.

Molecular Properties

Compound Name3-[4-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal
PubChem CID143697863
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name3-[4-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal
SMILESCCc1ccc(-c2nc(-c3cccc4c3ccn4CCC=O)no2)cc1C(F)(F)F
InChIInChI=1S/C22H18F3N3O2/c1-2-14-7-8-15(13-18(14)22(23,24)25)21-26-20(27-30-21)17-5-3-6-19-16(17)9-11-28(19)10-4-12-29/h3,5-9,11-13H,2,4,10H2,1H3
InChIKeyMPORMQKKIRFCEU-UHFFFAOYSA-N
XLogP5.53
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal
CID 162555182
3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal
CID 154559619
4-[4-[5-[3-ethyl-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanal
CID 143697882
5-[3-chloro-4-(trifluoromethoxy)phenyl]-3-(1-propylindol-4-yl)-1,2,4-oxadiazole
CID 151595327
4-[3-(1-butylindol-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol;propan-1-ol;1,1,1-trifluoropropane
CID 143554765
methyl 4-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]indole-1-carboxylate
CID 59214238
N-(pyridin-2-ylmethyl)-2-[4-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetamide;hydrochloride
CID 86628813
methyl 2-[4-[5-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate
CID 59214226
ethyl 4-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoate
CID 59318412
4-[4-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid;4-[4-[5-(3-cyano-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid
CID 158479840
2-[4-[5-[8-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid
CID 91135136
[2-methyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 66678083

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal?
The IUPAC name of 3-[4-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal (CID 143697863) is 3-[4-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal.
What is the SMILES notation for 3-[4-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal?
The canonical SMILES for 3-[4-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal is CCc1ccc(-c2nc(-c3cccc4c3ccn4CCC=O)no2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal?
The InChIKey is MPORMQKKIRFCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c1-2-14-7-8-15(13-18(14)22(23,24)25)21-26-20(27-30-21)17-5-3-6-19-16(17)9-11-28(19)10-4-12-29/h3,5-9,11-13H,2,4,10H2,1H3.
What are the key properties of 3-[4-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal?
3-[4-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal has a molecular weight of 413.40 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal is sourced from PubChem (CID 143697863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).