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

C25H22N4O2 — CID 127024952

IUPAC5-(1H-indol-3-ylmethyl)-3-[6-(4-propoxyphenyl)-2-pyridinyl]-1,2,4-oxadiazole
SMILESCCCOc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)n2)cc1
InChIInChI=1S/C25H22N4O2/c1-2-14-30-19-12-10-17(11-13-19)21-8-5-9-23(27-21)25-28-24(31-29-25)15-18-16-26-22-7-4-3-6-20(18)22/h3-13,16,26H,2,14-15H2,1H3
InChIKeyAAWBMDOJDQKGGQ-UHFFFAOYSA-N
MW410.48 g/mol
LogP5.66
Rot. Bonds7

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

5-(1H-indol-3-ylmethyl)-3-[6-(4-propoxyphenyl)-2-pyridinyl]-1,2,4-oxadiazole (PubChem CID 127024952) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 5-(1H-indol-3-ylmethyl)-3-[6-(4-propoxyphenyl)-2-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1H-indol-3-ylmethyl)-3-[6-(4-propoxyphenyl)-2-pyridinyl]-1,2,4-oxadiazole
PubChem CID127024952
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name5-(1H-indol-3-ylmethyl)-3-[6-(4-propoxyphenyl)-2-pyridinyl]-1,2,4-oxadiazole
SMILESCCCOc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)n2)cc1
InChIInChI=1S/C25H22N4O2/c1-2-14-30-19-12-10-17(11-13-19)21-8-5-9-23(27-21)25-28-24(31-29-25)15-18-16-26-22-7-4-3-6-20(18)22/h3-13,16,26H,2,14-15H2,1H3
InChIKeyAAWBMDOJDQKGGQ-UHFFFAOYSA-N
XLogP5.66
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-3-ylmethyl)-3-[6-(4-propoxyphenyl)-2-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(1H-indol-3-ylmethyl)-3-[6-(4-propoxyphenyl)-2-pyridinyl]-1,2,4-oxadiazole (CID 127024952) is 5-(1H-indol-3-ylmethyl)-3-[6-(4-propoxyphenyl)-2-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1H-indol-3-ylmethyl)-3-[6-(4-propoxyphenyl)-2-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(1H-indol-3-ylmethyl)-3-[6-(4-propoxyphenyl)-2-pyridinyl]-1,2,4-oxadiazole is CCCOc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)n2)cc1.
What is the InChIKey of 5-(1H-indol-3-ylmethyl)-3-[6-(4-propoxyphenyl)-2-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is AAWBMDOJDQKGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-2-14-30-19-12-10-17(11-13-19)21-8-5-9-23(27-21)25-28-24(31-29-25)15-18-16-26-22-7-4-3-6-20(18)22/h3-13,16,26H,2,14-15H2,1H3.
What are the key properties of 5-(1H-indol-3-ylmethyl)-3-[6-(4-propoxyphenyl)-2-pyridinyl]-1,2,4-oxadiazole?
5-(1H-indol-3-ylmethyl)-3-[6-(4-propoxyphenyl)-2-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 410.48 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-3-ylmethyl)-3-[6-(4-propoxyphenyl)-2-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 127024952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).