4-[5-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid

C26H24N4O5 — CID 44547417

IUPAC4-[5-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESN#Cc1cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)ccc1OC1CCCC1
InChIInChI=1S/C26H24N4O5/c27-15-19-14-18(6-8-22(19)34-20-3-1-2-4-20)26-28-25(29-35-26)17-5-7-21-16(13-17)11-12-30(21)23(31)9-10-24(32)33/h5-8,13-14,20H,1-4,9-12H2,(H,32,33)
InChIKeyLKKGBNAPIPCJGC-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.35
Rot. Bonds7

About 4-[5-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid

4-[5-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (PubChem CID 44547417) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is 4-[5-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
PubChem CID44547417
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name4-[5-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESN#Cc1cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)ccc1OC1CCCC1
InChIInChI=1S/C26H24N4O5/c27-15-19-14-18(6-8-22(19)34-20-3-1-2-4-20)26-28-25(29-35-26)17-5-7-21-16(13-17)11-12-30(21)23(31)9-10-24(32)33/h5-8,13-14,20H,1-4,9-12H2,(H,32,33)
InChIKeyLKKGBNAPIPCJGC-UHFFFAOYSA-N
XLogP4.35
TPSA129.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (CID 44547417) is 4-[5-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is N#Cc1cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)ccc1OC1CCCC1.
What is the InChIKey of 4-[5-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The InChIKey is LKKGBNAPIPCJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c27-15-19-14-18(6-8-22(19)34-20-3-1-2-4-20)26-28-25(29-35-26)17-5-7-21-16(13-17)11-12-30(21)23(31)9-10-24(32)33/h5-8,13-14,20H,1-4,9-12H2,(H,32,33).
What are the key properties of 4-[5-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
4-[5-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid has a molecular weight of 472.50 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 44547417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).