1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-[3-(3-methylsulfanylpropyl)-1,2,4-oxadiazol-5-yl]ethanone

C24H24ClN3O3S — CID 54084084

IUPAC1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-[3-(3-methylsulfanylpropyl)-1,2,4-oxadiazol-5-yl]ethanone
SMILESCOc1ccc2[nH]c(C)c(C(C(=O)c3ccc(Cl)cc3)c3nc(CCCSC)no3)c2c1
InChIInChI=1S/C24H24ClN3O3S/c1-14-21(18-13-17(30-2)10-11-19(18)26-14)22(23(29)15-6-8-16(25)9-7-15)24-27-20(28-31-24)5-4-12-32-3/h6-11,13,22,26H,4-5,12H2,1-3H3
InChIKeyMPEKWLGXGGNLDQ-UHFFFAOYSA-N
MW469.99 g/mol
LogP5.83
Rot. Bonds9

About 1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-[3-(3-methylsulfanylpropyl)-1,2,4-oxadiazol-5-yl]ethanone

1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-[3-(3-methylsulfanylpropyl)-1,2,4-oxadiazol-5-yl]ethanone (PubChem CID 54084084) has the molecular formula C24H24ClN3O3S and a molecular weight of 469.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-[3-(3-methylsulfanylpropyl)-1,2,4-oxadiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-[3-(3-methylsulfanylpropyl)-1,2,4-oxadiazol-5-yl]ethanone
PubChem CID54084084
Molecular FormulaC24H24ClN3O3S
Molecular Weight469.99 g/mol
Exact Mass469.12
IUPAC Name1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-[3-(3-methylsulfanylpropyl)-1,2,4-oxadiazol-5-yl]ethanone
SMILESCOc1ccc2[nH]c(C)c(C(C(=O)c3ccc(Cl)cc3)c3nc(CCCSC)no3)c2c1
InChIInChI=1S/C24H24ClN3O3S/c1-14-21(18-13-17(30-2)10-11-19(18)26-14)22(23(29)15-6-8-16(25)9-7-15)24-27-20(28-31-24)5-4-12-32-3/h6-11,13,22,26H,4-5,12H2,1-3H3
InChIKeyMPEKWLGXGGNLDQ-UHFFFAOYSA-N
XLogP5.83
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.99
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-[3-(3-methylsulfanylpropyl)-1,2,4-oxadiazol-5-yl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-[3-(3-methylsulfanylpropyl)-1,2,4-oxadiazol-5-yl]ethanone (CID 54084084) is 1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-[3-(3-methylsulfanylpropyl)-1,2,4-oxadiazol-5-yl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-[3-(3-methylsulfanylpropyl)-1,2,4-oxadiazol-5-yl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-[3-(3-methylsulfanylpropyl)-1,2,4-oxadiazol-5-yl]ethanone is COc1ccc2[nH]c(C)c(C(C(=O)c3ccc(Cl)cc3)c3nc(CCCSC)no3)c2c1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-[3-(3-methylsulfanylpropyl)-1,2,4-oxadiazol-5-yl]ethanone?
The InChIKey is MPEKWLGXGGNLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3S/c1-14-21(18-13-17(30-2)10-11-19(18)26-14)22(23(29)15-6-8-16(25)9-7-15)24-27-20(28-31-24)5-4-12-32-3/h6-11,13,22,26H,4-5,12H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-[3-(3-methylsulfanylpropyl)-1,2,4-oxadiazol-5-yl]ethanone?
1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-[3-(3-methylsulfanylpropyl)-1,2,4-oxadiazol-5-yl]ethanone has a molecular weight of 469.99 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-[3-(3-methylsulfanylpropyl)-1,2,4-oxadiazol-5-yl]ethanone is sourced from PubChem (CID 54084084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).