S-[2-[5-[2-(4-chlorophenyl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-1,2,4-oxadiazol-3-yl]ethyl] ethanethioate

C24H22ClN3O4S — CID 54159437

IUPACS-[2-[5-[2-(4-chlorophenyl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-1,2,4-oxadiazol-3-yl]ethyl] ethanethioate
SMILESCOc1ccc2[nH]c(C)c(C(C(=O)c3ccc(Cl)cc3)c3nc(CCSC(C)=O)no3)c2c1
InChIInChI=1S/C24H22ClN3O4S/c1-13-21(18-12-17(31-3)8-9-19(18)26-13)22(23(30)15-4-6-16(25)7-5-15)24-27-20(28-32-24)10-11-33-14(2)29/h4-9,12,22,26H,10-11H2,1-3H3
InChIKeyONJWYJNIQYIMDA-UHFFFAOYSA-N
MW483.98 g/mol
LogP5.36
Rot. Bonds8

About S-[2-[5-[2-(4-chlorophenyl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-1,2,4-oxadiazol-3-yl]ethyl] ethanethioate

S-[2-[5-[2-(4-chlorophenyl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-1,2,4-oxadiazol-3-yl]ethyl] ethanethioate (PubChem CID 54159437) has the molecular formula C24H22ClN3O4S and a molecular weight of 483.98 g/mol. Its IUPAC name is S-[2-[5-[2-(4-chlorophenyl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-1,2,4-oxadiazol-3-yl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[5-[2-(4-chlorophenyl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-1,2,4-oxadiazol-3-yl]ethyl] ethanethioate
PubChem CID54159437
Molecular FormulaC24H22ClN3O4S
Molecular Weight483.98 g/mol
Exact Mass483.10
IUPAC NameS-[2-[5-[2-(4-chlorophenyl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-1,2,4-oxadiazol-3-yl]ethyl] ethanethioate
SMILESCOc1ccc2[nH]c(C)c(C(C(=O)c3ccc(Cl)cc3)c3nc(CCSC(C)=O)no3)c2c1
InChIInChI=1S/C24H22ClN3O4S/c1-13-21(18-12-17(31-3)8-9-19(18)26-13)22(23(30)15-4-6-16(25)7-5-15)24-27-20(28-32-24)10-11-33-14(2)29/h4-9,12,22,26H,10-11H2,1-3H3
InChIKeyONJWYJNIQYIMDA-UHFFFAOYSA-N
XLogP5.36
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.98
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-[2-[5-[2-(4-chlorophenyl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-1,2,4-oxadiazol-3-yl]ethyl] ethanethioate with MolForge

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Related Compounds

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
1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanone
CID 70409714
2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride
CID 57137228
5-methoxy-N,3-dimethyl-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]-1H-indole-2-carboxamide
CID 50967806
1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 604823
[4-[4-(5-hydroxypentyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoyl] 4-chlorobenzoate
CID 88624768
[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3,3-dimethylbutanoyl] 4-chlorobenzoate
CID 88624384
2-(4-chlorophenyl)-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide
CID 172994435
1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-methylpropan-1-amine
CID 82279305
2-hydroxy-2-methoxy-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 123676378
3-(4-chlorophenyl)-1-(3-methoxyphenyl)-3-(2-methyl-1H-indol-3-yl)propan-1-one
CID 11611112
4-chloro-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-methylbenzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of S-[2-[5-[2-(4-chlorophenyl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-1,2,4-oxadiazol-3-yl]ethyl] ethanethioate?
The IUPAC name of S-[2-[5-[2-(4-chlorophenyl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-1,2,4-oxadiazol-3-yl]ethyl] ethanethioate (CID 54159437) is S-[2-[5-[2-(4-chlorophenyl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-1,2,4-oxadiazol-3-yl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[5-[2-(4-chlorophenyl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-1,2,4-oxadiazol-3-yl]ethyl] ethanethioate?
The canonical SMILES for S-[2-[5-[2-(4-chlorophenyl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-1,2,4-oxadiazol-3-yl]ethyl] ethanethioate is COc1ccc2[nH]c(C)c(C(C(=O)c3ccc(Cl)cc3)c3nc(CCSC(C)=O)no3)c2c1.
What is the InChIKey of S-[2-[5-[2-(4-chlorophenyl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-1,2,4-oxadiazol-3-yl]ethyl] ethanethioate?
The InChIKey is ONJWYJNIQYIMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4S/c1-13-21(18-12-17(31-3)8-9-19(18)26-13)22(23(30)15-4-6-16(25)7-5-15)24-27-20(28-32-24)10-11-33-14(2)29/h4-9,12,22,26H,10-11H2,1-3H3.
What are the key properties of S-[2-[5-[2-(4-chlorophenyl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-1,2,4-oxadiazol-3-yl]ethyl] ethanethioate?
S-[2-[5-[2-(4-chlorophenyl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-1,2,4-oxadiazol-3-yl]ethyl] ethanethioate has a molecular weight of 483.98 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[5-[2-(4-chlorophenyl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-1,2,4-oxadiazol-3-yl]ethyl] ethanethioate is sourced from PubChem (CID 54159437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).