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

C21H18ClN3O3 — CID 70409714

IUPAC1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanone
SMILESCOc1ccc2[nH]c(C)c(C(C(=O)c3ccc(Cl)cc3)c3nc(C)no3)c2c1
InChIInChI=1S/C21H18ClN3O3/c1-11-18(16-10-15(27-3)8-9-17(16)23-11)19(21-24-12(2)25-28-21)20(26)13-4-6-14(22)7-5-13/h4-10,19,23H,1-3H3
InChIKeyIUSAAFIHQAYOEI-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.84
Rot. Bonds5

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

1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanone (PubChem CID 70409714) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanone
PubChem CID70409714
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanone
SMILESCOc1ccc2[nH]c(C)c(C(C(=O)c3ccc(Cl)cc3)c3nc(C)no3)c2c1
InChIInChI=1S/C21H18ClN3O3/c1-11-18(16-10-15(27-3)8-9-17(16)23-11)19(21-24-12(2)25-28-21)20(26)13-4-6-14(22)7-5-13/h4-10,19,23H,1-3H3
InChIKeyIUSAAFIHQAYOEI-UHFFFAOYSA-N
XLogP4.84
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride
CID 57137228
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
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
[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3,3-dimethylbutanoyl] 4-chlorobenzoate
CID 88624384
2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoacetyl chloride
CID 11218944
5-(5-methoxy-2-methyl-1H-indol-3-yl)-1,2-oxazole-4-carboxylic acid
CID 136986316
5-[(1S)-1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 25417374
methyl 5-methoxy-2-methyl-1H-indole-3-carboxylate
CID 76852322

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(3-methyl-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-methyl-1,2,4-oxadiazol-5-yl)ethanone (CID 70409714) is 1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(3-methyl-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-methyl-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-methyl-1,2,4-oxadiazol-5-yl)ethanone is COc1ccc2[nH]c(C)c(C(C(=O)c3ccc(Cl)cc3)c3nc(C)no3)c2c1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanone?
The InChIKey is IUSAAFIHQAYOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-11-18(16-10-15(27-3)8-9-17(16)23-11)19(21-24-12(2)25-28-21)20(26)13-4-6-14(22)7-5-13/h4-10,19,23H,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanone?
1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanone has a molecular weight of 395.85 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-methyl-1,2,4-oxadiazol-5-yl)ethanone is sourced from PubChem (CID 70409714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).