3-[5-[5-(4-cyclohexyl-3-ethylphenyl)-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

C51H55N9O6 — CID 158214376

IUPAC3-[5-[5-(4-cyclohexyl-3-ethylphenyl)-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
SMILESCCc1cc(-c2nc(-c3ccc4c(cnn4CCC(=O)O)c3)no2)ccc1C1CCCCC1.CCc1cc(-c2nc(-c3ccc4c(cnn4CCC(=O)O)c3)no2)ccc1N1CCCCC1
InChIInChI=1S/C26H28N4O3.C25H27N5O3/c1-2-17-14-20(8-10-22(17)18-6-4-3-5-7-18)26-28-25(29-33-26)19-9-11-23-21(15-19)16-27-30(23)13-12-24(31)32;1-2-17-14-19(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/h8-11,14-16,18H,2-7,12-13H2,1H3,(H,31,32);6-9,14-16H,2-5,10-13H2,1H3,(H,31,32)
InChIKeyGCLQSVBHWHVFSX-UHFFFAOYSA-N
MW890.06 g/mol
LogP10.62
Rot. Bonds14

About 3-[5-[5-(4-cyclohexyl-3-ethylphenyl)-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

3-[5-[5-(4-cyclohexyl-3-ethylphenyl)-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 158214376) has the molecular formula C51H55N9O6 and a molecular weight of 890.06 g/mol. Its IUPAC name is 3-[5-[5-(4-cyclohexyl-3-ethylphenyl)-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.

Molecular Properties

Compound Name3-[5-[5-(4-cyclohexyl-3-ethylphenyl)-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 CID158214376
Molecular FormulaC51H55N9O6
Molecular Weight890.06 g/mol
Exact Mass889.43
IUPAC Name3-[5-[5-(4-cyclohexyl-3-ethylphenyl)-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
SMILESCCc1cc(-c2nc(-c3ccc4c(cnn4CCC(=O)O)c3)no2)ccc1C1CCCCC1.CCc1cc(-c2nc(-c3ccc4c(cnn4CCC(=O)O)c3)no2)ccc1N1CCCCC1
InChIInChI=1S/C26H28N4O3.C25H27N5O3/c1-2-17-14-20(8-10-22(17)18-6-4-3-5-7-18)26-28-25(29-33-26)19-9-11-23-21(15-19)16-27-30(23)13-12-24(31)32;1-2-17-14-19(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/h8-11,14-16,18H,2-7,12-13H2,1H3,(H,31,32);6-9,14-16H,2-5,10-13H2,1H3,(H,31,32)
InChIKeyGCLQSVBHWHVFSX-UHFFFAOYSA-N
XLogP10.62
TPSA191.32 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.06
LogP ≤ 510.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 3-[5-[5-(4-cyclohexyl-3-ethylphenyl)-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 with MolForge

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Related Compounds

4-[5-[5-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
CID 25059425
4-[5-[5-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoic acid
CID 25059426
3-[5-[5-[4-Cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid
CID 25062828
3-[5-[5-[4-Cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
CID 59316741
Ethyl 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
CID 59316745
Sodium;3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
CID 67018090
4-[5-[5-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoic acid
CID 87238071
4-[5-[5-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate
CID 87238072
4-[4-[5-(3-Ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
CID 87238074
4-[4-[5-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate
CID 87238075
2-Fluoro-2-methyl-3-[4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 151452515
2-[6-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 162307552

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(4-cyclohexyl-3-ethylphenyl)-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?
The IUPAC name of 3-[5-[5-(4-cyclohexyl-3-ethylphenyl)-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 (CID 158214376) is 3-[5-[5-(4-cyclohexyl-3-ethylphenyl)-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.
What is the SMILES notation for 3-[5-[5-(4-cyclohexyl-3-ethylphenyl)-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?
The canonical SMILES for 3-[5-[5-(4-cyclohexyl-3-ethylphenyl)-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 is CCc1cc(-c2nc(-c3ccc4c(cnn4CCC(=O)O)c3)no2)ccc1C1CCCCC1.CCc1cc(-c2nc(-c3ccc4c(cnn4CCC(=O)O)c3)no2)ccc1N1CCCCC1.
What is the InChIKey of 3-[5-[5-(4-cyclohexyl-3-ethylphenyl)-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?
The InChIKey is GCLQSVBHWHVFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3.C25H27N5O3/c1-2-17-14-20(8-10-22(17)18-6-4-3-5-7-18)26-28-25(29-33-26)19-9-11-23-21(15-19)16-27-30(23)13-12-24(31)32;1-2-17-14-19(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/h8-11,14-16,18H,2-7,12-13H2,1H3,(H,31,32);6-9,14-16H,2-5,10-13H2,1H3,(H,31,32).
What are the key properties of 3-[5-[5-(4-cyclohexyl-3-ethylphenyl)-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?
3-[5-[5-(4-cyclohexyl-3-ethylphenyl)-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 890.06 g/mol, XLogP of 10.62, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(4-cyclohexyl-3-ethylphenyl)-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 is sourced from PubChem (CID 158214376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).