4-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]hexanoic acid

C26H26N4O4 — CID 67182476

IUPAC4-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]hexanoic acid
SMILESCCC(CCC(=O)O)n1ccc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
InChIInChI=1S/C26H26N4O4/c1-4-19(9-11-24(31)32)30-13-12-20-21(6-5-7-22(20)30)25-28-26(34-29-25)17-8-10-23(33-16(2)3)18(14-17)15-27/h5-8,10,12-14,16,19H,4,9,11H2,1-3H3,(H,31,32)
InChIKeyRFMATFAWDMXGAE-UHFFFAOYSA-N
MW458.52 g/mol
LogP5.83
Rot. Bonds9

About 4-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]hexanoic acid

4-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]hexanoic acid (PubChem CID 67182476) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]hexanoic acid.

Molecular Properties

Compound Name4-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]hexanoic acid
PubChem CID67182476
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name4-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]hexanoic acid
SMILESCCC(CCC(=O)O)n1ccc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
InChIInChI=1S/C26H26N4O4/c1-4-19(9-11-24(31)32)30-13-12-20-21(6-5-7-22(20)30)25-28-26(34-29-25)17-8-10-23(33-16(2)3)18(14-17)15-27/h5-8,10,12-14,16,19H,4,9,11H2,1-3H3,(H,31,32)
InChIKeyRFMATFAWDMXGAE-UHFFFAOYSA-N
XLogP5.83
TPSA114.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

sodium 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
CID 66677146
5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 144841043
5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 67290606
ethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate
CID 67289199
3-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]propanoic acid
CID 145445673
2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;hydrochloride
CID 68500104
tert-butyl 3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate
CID 67025232
5-[3-(1H-indazol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 53247368
2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetic acid
CID 67198246
5-[3-(1-oxo-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142470713
4-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl]-4-oxobutanoic acid
CID 167296506
2-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetic acid
CID 158839988

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]hexanoic acid?
The IUPAC name of 4-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]hexanoic acid (CID 67182476) is 4-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]hexanoic acid.
What is the SMILES notation for 4-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]hexanoic acid?
The canonical SMILES for 4-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]hexanoic acid is CCC(CCC(=O)O)n1ccc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21.
What is the InChIKey of 4-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]hexanoic acid?
The InChIKey is RFMATFAWDMXGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-4-19(9-11-24(31)32)30-13-12-20-21(6-5-7-22(20)30)25-28-26(34-29-25)17-8-10-23(33-16(2)3)18(14-17)15-27/h5-8,10,12-14,16,19H,4,9,11H2,1-3H3,(H,31,32).
What are the key properties of 4-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]hexanoic acid?
4-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]hexanoic acid has a molecular weight of 458.52 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]hexanoic acid is sourced from PubChem (CID 67182476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).