[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C20H18FN3O5S — CID 46511585

IUPAC[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCc1ccc(-c2noc(COC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)n2)cc1F
InChIInChI=1S/C20H18FN3O5S/c1-12-3-4-14(10-16(12)21)19-22-18(29-23-19)11-28-20(25)15-5-6-17-13(9-15)7-8-24(17)30(2,26)27/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyUESBCJKYIDPOGV-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.86
Rot. Bonds5

About [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 46511585) has the molecular formula C20H18FN3O5S and a molecular weight of 431.45 g/mol. Its IUPAC name is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID46511585
Molecular FormulaC20H18FN3O5S
Molecular Weight431.45 g/mol
Exact Mass431.10
IUPAC Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCc1ccc(-c2noc(COC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)n2)cc1F
InChIInChI=1S/C20H18FN3O5S/c1-12-3-4-14(10-16(12)21)19-22-18(29-23-19)11-28-20(25)15-5-6-17-13(9-15)7-8-24(17)30(2,26)27/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyUESBCJKYIDPOGV-UHFFFAOYSA-N
XLogP2.86
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 46511585) is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is Cc1ccc(-c2noc(COC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)n2)cc1F.
What is the InChIKey of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is UESBCJKYIDPOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5S/c1-12-3-4-14(10-16(12)21)19-22-18(29-23-19)11-28-20(25)15-5-6-17-13(9-15)7-8-24(17)30(2,26)27/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 46511585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).