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

C21H18ClN3O5 — CID 44547557

IUPAC4-[5-[5-(3-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCOc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1Cl
InChIInChI=1S/C21H18ClN3O5/c1-29-17-5-3-14(11-15(17)22)21-23-20(24-30-21)13-2-4-16-12(10-13)8-9-25(16)18(26)6-7-19(27)28/h2-5,10-11H,6-9H2,1H3,(H,27,28)
InChIKeyGCWOVNUWMJMXTO-UHFFFAOYSA-N
MW427.84 g/mol
LogP3.82
Rot. Bonds6

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

4-[5-[5-(3-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (PubChem CID 44547557) has the molecular formula C21H18ClN3O5 and a molecular weight of 427.84 g/mol. Its IUPAC name is 4-[5-[5-(3-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[5-(3-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
PubChem CID44547557
Molecular FormulaC21H18ClN3O5
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC Name4-[5-[5-(3-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCOc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1Cl
InChIInChI=1S/C21H18ClN3O5/c1-29-17-5-3-14(11-15(17)22)21-23-20(24-30-21)13-2-4-16-12(10-13)8-9-25(16)18(26)6-7-19(27)28/h2-5,10-11H,6-9H2,1H3,(H,27,28)
InChIKeyGCWOVNUWMJMXTO-UHFFFAOYSA-N
XLogP3.82
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(3-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[5-(3-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (CID 44547557) is 4-[5-[5-(3-chloro-4-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-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[5-(3-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is COc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1Cl.
What is the InChIKey of 4-[5-[5-(3-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The InChIKey is GCWOVNUWMJMXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5/c1-29-17-5-3-14(11-15(17)22)21-23-20(24-30-21)13-2-4-16-12(10-13)8-9-25(16)18(26)6-7-19(27)28/h2-5,10-11H,6-9H2,1H3,(H,27,28).
What are the key properties of 4-[5-[5-(3-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
4-[5-[5-(3-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid has a molecular weight of 427.84 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-(3-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 44547557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).