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

C26H29N3O2 — CID 143697882

IUPAC4-[4-[5-[3-ethyl-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanal
SMILESCCc1cc(-c2nc(-c3cccc4c3ccn4CCCC=O)no2)ccc1CC(C)C
InChIInChI=1S/C26H29N3O2/c1-4-19-17-21(11-10-20(19)16-18(2)3)26-27-25(28-31-26)23-8-7-9-24-22(23)12-14-29(24)13-5-6-15-30/h7-12,14-15,17-18H,4-6,13,16H2,1-3H3
InChIKeyCXZGNZHRWQARFB-UHFFFAOYSA-N
MW415.54 g/mol
LogP6.10
Rot. Bonds9

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

4-[4-[5-[3-ethyl-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanal (PubChem CID 143697882) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-[4-[5-[3-ethyl-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanal.

Molecular Properties

Compound Name4-[4-[5-[3-ethyl-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanal
PubChem CID143697882
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name4-[4-[5-[3-ethyl-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanal
SMILESCCc1cc(-c2nc(-c3cccc4c3ccn4CCCC=O)no2)ccc1CC(C)C
InChIInChI=1S/C26H29N3O2/c1-4-19-17-21(11-10-20(19)16-18(2)3)26-27-25(28-31-26)23-8-7-9-24-22(23)12-14-29(24)13-5-6-15-30/h7-12,14-15,17-18H,4-6,13,16H2,1-3H3
InChIKeyCXZGNZHRWQARFB-UHFFFAOYSA-N
XLogP6.10
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal
CID 143697863
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
3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal
CID 154559619
4-[3-(1-butylindol-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol;propan-1-ol;1,1,1-trifluoropropane
CID 143554765
ethyl 4-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoate
CID 59318412
ethyl 4-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoate
CID 59318384
5-[3-chloro-4-(trifluoromethoxy)phenyl]-3-(1-propylindol-4-yl)-1,2,4-oxadiazole
CID 151595327
sodium 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
CID 66677146
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
5-[3-[1-(3-oxopropyl)indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 88569991
3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanal
CID 88568078

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[3-ethyl-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanal?
The IUPAC name of 4-[4-[5-[3-ethyl-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanal (CID 143697882) is 4-[4-[5-[3-ethyl-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanal.
What is the SMILES notation for 4-[4-[5-[3-ethyl-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanal?
The canonical SMILES for 4-[4-[5-[3-ethyl-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanal is CCc1cc(-c2nc(-c3cccc4c3ccn4CCCC=O)no2)ccc1CC(C)C.
What is the InChIKey of 4-[4-[5-[3-ethyl-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanal?
The InChIKey is CXZGNZHRWQARFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-4-19-17-21(11-10-20(19)16-18(2)3)26-27-25(28-31-26)23-8-7-9-24-22(23)12-14-29(24)13-5-6-15-30/h7-12,14-15,17-18H,4-6,13,16H2,1-3H3.
What are the key properties of 4-[4-[5-[3-ethyl-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanal?
4-[4-[5-[3-ethyl-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanal has a molecular weight of 415.54 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[3-ethyl-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanal is sourced from PubChem (CID 143697882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).