3-[5-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid

C25H27N5O3 — CID 25063090

IUPAC3-[5-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid
SMILESCCc1cc(-c2nc(-c3ccc4c(cnn4CCC(=O)O)c3)no2)ccc1N1CCCCC1
InChIInChI=1S/C25H27N5O3/c1-2-17-14-19(7-8-21(17)29-11-4-3-5-12-29)25-27-24(28-33-25)18-6-9-22-20(15-18)16-26-30(22)13-10-23(31)32/h6-9,14-16H,2-5,10-13H2,1H3,(H,31,32)
InChIKeyGGWUOTLVZRJSRG-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.78
Rot. Bonds7

About 3-[5-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid

3-[5-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid (PubChem CID 25063090) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[5-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid
PubChem CID25063090
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name3-[5-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid
SMILESCCc1cc(-c2nc(-c3ccc4c(cnn4CCC(=O)O)c3)no2)ccc1N1CCCCC1
InChIInChI=1S/C25H27N5O3/c1-2-17-14-19(7-8-21(17)29-11-4-3-5-12-29)25-27-24(28-33-25)18-6-9-22-20(15-18)16-26-30(22)13-10-23(31)32/h6-9,14-16H,2-5,10-13H2,1H3,(H,31,32)
InChIKeyGGWUOTLVZRJSRG-UHFFFAOYSA-N
XLogP4.78
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid (CID 25063090) is 3-[5-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid is CCc1cc(-c2nc(-c3ccc4c(cnn4CCC(=O)O)c3)no2)ccc1N1CCCCC1.
What is the InChIKey of 3-[5-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid?
The InChIKey is GGWUOTLVZRJSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-2-17-14-19(7-8-21(17)29-11-4-3-5-12-29)25-27-24(28-33-25)18-6-9-22-20(15-18)16-26-30(22)13-10-23(31)32/h6-9,14-16H,2-5,10-13H2,1H3,(H,31,32).
What are the key properties of 3-[5-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid?
3-[5-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid has a molecular weight of 445.52 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid is sourced from PubChem (CID 25063090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).