4-[4-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid;4-[4-[5-(3-cyano-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid

C52H44N8O6 — CID 158479840

IUPAC4-[4-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid;4-[4-[5-(3-cyano-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)cc1C#N.N#Cc1cc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)ccc1-c1ccccc1
InChIInChI=1S/C27H20N4O3.C25H24N4O3/c28-17-20-16-19(11-12-21(20)18-6-2-1-3-7-18)27-29-26(30-34-27)23-8-4-9-24-22(23)13-15-31(24)14-5-10-25(32)33;1-16(2)13-17-8-9-18(14-19(17)15-26)25-27-24(28-32-25)21-5-3-6-22-20(21)10-12-29(22)11-4-7-23(30)31/h1-4,6-9,11-13,15-16H,5,10,14H2,(H,32,33);3,5-6,8-10,12,14,16H,4,7,11,13H2,1-2H3,(H,30,31)
InChIKeyHHJRTTLWJFMCGJ-UHFFFAOYSA-N
MW876.97 g/mol
LogP11.06
Rot. Bonds15

About 4-[4-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid;4-[4-[5-(3-cyano-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid

4-[4-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid;4-[4-[5-(3-cyano-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid (PubChem CID 158479840) has the molecular formula C52H44N8O6 and a molecular weight of 876.97 g/mol. Its IUPAC name is 4-[4-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid;4-[4-[5-(3-cyano-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid;4-[4-[5-(3-cyano-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid
PubChem CID158479840
Molecular FormulaC52H44N8O6
Molecular Weight876.97 g/mol
Exact Mass876.34
IUPAC Name4-[4-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid;4-[4-[5-(3-cyano-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)cc1C#N.N#Cc1cc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)ccc1-c1ccccc1
InChIInChI=1S/C27H20N4O3.C25H24N4O3/c28-17-20-16-19(11-12-21(20)18-6-2-1-3-7-18)27-29-26(30-34-27)23-8-4-9-24-22(23)13-15-31(24)14-5-10-25(32)33;1-16(2)13-17-8-9-18(14-19(17)15-26)25-27-24(28-32-25)21-5-3-6-22-20(21)10-12-29(22)11-4-7-23(30)31/h1-4,6-9,11-13,15-16H,5,10,14H2,(H,32,33);3,5-6,8-10,12,14,16H,4,7,11,13H2,1-2H3,(H,30,31)
InChIKeyHHJRTTLWJFMCGJ-UHFFFAOYSA-N
XLogP11.06
TPSA209.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.97
LogP ≤ 511.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[4-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid;4-[4-[5-(3-cyano-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid;4-[4-[5-(3-cyano-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[4-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid;4-[4-[5-(3-cyano-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid (CID 158479840) is 4-[4-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid;4-[4-[5-(3-cyano-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid;4-[4-[5-(3-cyano-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid;4-[4-[5-(3-cyano-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid is CC(C)Cc1ccc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)cc1C#N.N#Cc1cc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)ccc1-c1ccccc1.
What is the InChIKey of 4-[4-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid;4-[4-[5-(3-cyano-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid?
The InChIKey is HHJRTTLWJFMCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O3.C25H24N4O3/c28-17-20-16-19(11-12-21(20)18-6-2-1-3-7-18)27-29-26(30-34-27)23-8-4-9-24-22(23)13-15-31(24)14-5-10-25(32)33;1-16(2)13-17-8-9-18(14-19(17)15-26)25-27-24(28-32-25)21-5-3-6-22-20(21)10-12-29(22)11-4-7-23(30)31/h1-4,6-9,11-13,15-16H,5,10,14H2,(H,32,33);3,5-6,8-10,12,14,16H,4,7,11,13H2,1-2H3,(H,30,31).
What are the key properties of 4-[4-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid;4-[4-[5-(3-cyano-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid?
4-[4-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid;4-[4-[5-(3-cyano-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid has a molecular weight of 876.97 g/mol, XLogP of 11.06, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid;4-[4-[5-(3-cyano-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid is sourced from PubChem (CID 158479840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).