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

C22H21N3O5 — CID 44547558

IUPAC4-[5-[5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCOc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1C
InChIInChI=1S/C22H21N3O5/c1-13-11-16(4-6-18(13)29-2)22-23-21(24-30-22)15-3-5-17-14(12-15)9-10-25(17)19(26)7-8-20(27)28/h3-6,11-12H,7-10H2,1-2H3,(H,27,28)
InChIKeyIPDNXUZEJYFHQG-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.47
Rot. Bonds6

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

4-[5-[5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (PubChem CID 44547558) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-[5-[5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
PubChem CID44547558
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name4-[5-[5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCOc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1C
InChIInChI=1S/C22H21N3O5/c1-13-11-16(4-6-18(13)29-2)22-23-21(24-30-22)15-3-5-17-14(12-15)9-10-25(17)19(26)7-8-20(27)28/h3-6,11-12H,7-10H2,1-2H3,(H,27,28)
InChIKeyIPDNXUZEJYFHQG-UHFFFAOYSA-N
XLogP3.47
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(7-(5-(3-Cyano-4-isopropoxyphenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl)acetic Acid
CID 44156481
4-[5-[5-[3-Cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 44517795
4-[5-[5-[4-Methoxy-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 44547861
2-Amino-2-((5-(5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl)indolin-1-yl)methyl)propane-1,3-diol
CID 46195170
2-(7-(5-(3-Cyano-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl)acetic Acid
CID 44155199
4-[5-[5-(3-Cyano-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 44547415
4-[5-[5-(3-Bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 44547416
4-[5-[5-(3-Cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 44547417
4-[5-[5-(3-Cyano-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 44547418
4-Oxo-4-[5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid
CID 44547555
4-[5-[5-[4-Methoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 44547556
4-[5-[5-(3-Chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 44547557

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (CID 44547558) is 4-[5-[5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[5-(4-methoxy-3-methylphenyl)-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)cc1C.
What is the InChIKey of 4-[5-[5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The InChIKey is IPDNXUZEJYFHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-13-11-16(4-6-18(13)29-2)22-23-21(24-30-22)15-3-5-17-14(12-15)9-10-25(17)19(26)7-8-20(27)28/h3-6,11-12H,7-10H2,1-2H3,(H,27,28).
What are the key properties of 4-[5-[5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
4-[5-[5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid has a molecular weight of 407.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 44547558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).