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

C22H18N4O5 — CID 44547415

IUPAC4-[5-[5-(3-cyano-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCOc1cc(C#N)cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)c1
InChIInChI=1S/C22H18N4O5/c1-30-17-9-13(12-23)8-16(11-17)22-24-21(25-31-22)15-2-3-18-14(10-15)6-7-26(18)19(27)4-5-20(28)29/h2-3,8-11H,4-7H2,1H3,(H,28,29)
InChIKeyWCUDYJGXKCOLCU-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.04
Rot. Bonds6

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

4-[5-[5-(3-cyano-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (PubChem CID 44547415) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 4-[5-[5-(3-cyano-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[5-(3-cyano-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
PubChem CID44547415
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name4-[5-[5-(3-cyano-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCOc1cc(C#N)cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)c1
InChIInChI=1S/C22H18N4O5/c1-30-17-9-13(12-23)8-16(11-17)22-24-21(25-31-22)15-2-3-18-14(10-15)6-7-26(18)19(27)4-5-20(28)29/h2-3,8-11H,4-7H2,1H3,(H,28,29)
InChIKeyWCUDYJGXKCOLCU-UHFFFAOYSA-N
XLogP3.04
TPSA129.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.04
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-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[5-(3-cyano-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (CID 44547415) is 4-[5-[5-(3-cyano-5-methoxyphenyl)-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-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[5-(3-cyano-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is COc1cc(C#N)cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)c1.
What is the InChIKey of 4-[5-[5-(3-cyano-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The InChIKey is WCUDYJGXKCOLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-30-17-9-13(12-23)8-16(11-17)22-24-21(25-31-22)15-2-3-18-14(10-15)6-7-26(18)19(27)4-5-20(28)29/h2-3,8-11H,4-7H2,1H3,(H,28,29).
What are the key properties of 4-[5-[5-(3-cyano-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
4-[5-[5-(3-cyano-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid has a molecular weight of 418.41 g/mol, XLogP of 3.04, 6 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-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 44547415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).