5-(4-butylphenyl)-3-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole

C21H21N3O — CID 155536091

IUPAC5-(4-butylphenyl)-3-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
SMILESCCCCc1ccc(-c2nc(Cc3c[nH]c4ccccc34)no2)cc1
InChIInChI=1S/C21H21N3O/c1-2-3-6-15-9-11-16(12-10-15)21-23-20(24-25-21)13-17-14-22-19-8-5-4-7-18(17)19/h4-5,7-12,14,22H,2-3,6,13H2,1H3
InChIKeyQKHKWFBABISOFA-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.15
Rot. Bonds6

About 5-(4-butylphenyl)-3-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole

5-(4-butylphenyl)-3-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole (PubChem CID 155536091) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 5-(4-butylphenyl)-3-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-butylphenyl)-3-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
PubChem CID155536091
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name5-(4-butylphenyl)-3-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
SMILESCCCCc1ccc(-c2nc(Cc3c[nH]c4ccccc34)no2)cc1
InChIInChI=1S/C21H21N3O/c1-2-3-6-15-9-11-16(12-10-15)21-23-20(24-25-21)13-17-14-22-19-8-5-4-7-18(17)19/h4-5,7-12,14,22H,2-3,6,13H2,1H3
InChIKeyQKHKWFBABISOFA-UHFFFAOYSA-N
XLogP5.15
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-butylphenyl)-3-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4-butylphenyl)-3-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole (CID 155536091) is 5-(4-butylphenyl)-3-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-butylphenyl)-3-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-butylphenyl)-3-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole is CCCCc1ccc(-c2nc(Cc3c[nH]c4ccccc34)no2)cc1.
What is the InChIKey of 5-(4-butylphenyl)-3-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is QKHKWFBABISOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-2-3-6-15-9-11-16(12-10-15)21-23-20(24-25-21)13-17-14-22-19-8-5-4-7-18(17)19/h4-5,7-12,14,22H,2-3,6,13H2,1H3.
What are the key properties of 5-(4-butylphenyl)-3-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole?
5-(4-butylphenyl)-3-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 331.42 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylphenyl)-3-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 155536091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).