3-[6-(4-butylphenyl)-2-pyridinyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole

C26H24N4O — CID 127028685

IUPAC3-[6-(4-butylphenyl)-2-pyridinyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
SMILESCCCCc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)n2)cc1
InChIInChI=1S/C26H24N4O/c1-2-3-7-18-12-14-19(15-13-18)22-10-6-11-24(28-22)26-29-25(31-30-26)16-20-17-27-23-9-5-4-8-21(20)23/h4-6,8-15,17,27H,2-3,7,16H2,1H3
InChIKeyKEXJXKNMHCJGSP-UHFFFAOYSA-N
MW408.51 g/mol
LogP6.21
Rot. Bonds7

About 3-[6-(4-butylphenyl)-2-pyridinyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole

3-[6-(4-butylphenyl)-2-pyridinyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole (PubChem CID 127028685) has the molecular formula C26H24N4O and a molecular weight of 408.51 g/mol. Its IUPAC name is 3-[6-(4-butylphenyl)-2-pyridinyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[6-(4-butylphenyl)-2-pyridinyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
PubChem CID127028685
Molecular FormulaC26H24N4O
Molecular Weight408.51 g/mol
Exact Mass408.20
IUPAC Name3-[6-(4-butylphenyl)-2-pyridinyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
SMILESCCCCc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)n2)cc1
InChIInChI=1S/C26H24N4O/c1-2-3-7-18-12-14-19(15-13-18)22-10-6-11-24(28-22)26-29-25(31-30-26)16-20-17-27-23-9-5-4-8-21(20)23/h4-6,8-15,17,27H,2-3,7,16H2,1H3
InChIKeyKEXJXKNMHCJGSP-UHFFFAOYSA-N
XLogP6.21
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-butylphenyl)-2-pyridinyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[6-(4-butylphenyl)-2-pyridinyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole (CID 127028685) is 3-[6-(4-butylphenyl)-2-pyridinyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[6-(4-butylphenyl)-2-pyridinyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[6-(4-butylphenyl)-2-pyridinyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole is CCCCc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)n2)cc1.
What is the InChIKey of 3-[6-(4-butylphenyl)-2-pyridinyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is KEXJXKNMHCJGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O/c1-2-3-7-18-12-14-19(15-13-18)22-10-6-11-24(28-22)26-29-25(31-30-26)16-20-17-27-23-9-5-4-8-21(20)23/h4-6,8-15,17,27H,2-3,7,16H2,1H3.
What are the key properties of 3-[6-(4-butylphenyl)-2-pyridinyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole?
3-[6-(4-butylphenyl)-2-pyridinyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 408.51 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-butylphenyl)-2-pyridinyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 127028685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).