1-(2-methyl-1H-indol-3-yl)-2-[2-(3-methylphenoxy)ethylsulfanyl]ethanone

C20H21NO2S — CID 31088964

IUPAC1-(2-methyl-1H-indol-3-yl)-2-[2-(3-methylphenoxy)ethylsulfanyl]ethanone
SMILESCc1cccc(OCCSCC(=O)c2c(C)[nH]c3ccccc23)c1
InChIInChI=1S/C20H21NO2S/c1-14-6-5-7-16(12-14)23-10-11-24-13-19(22)20-15(2)21-18-9-4-3-8-17(18)20/h3-9,12,21H,10-11,13H2,1-2H3
InChIKeyIIAVMBHRKQYVCL-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.78
Rot. Bonds7

About 1-(2-methyl-1H-indol-3-yl)-2-[2-(3-methylphenoxy)ethylsulfanyl]ethanone

1-(2-methyl-1H-indol-3-yl)-2-[2-(3-methylphenoxy)ethylsulfanyl]ethanone (PubChem CID 31088964) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-(2-methyl-1H-indol-3-yl)-2-[2-(3-methylphenoxy)ethylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-methyl-1H-indol-3-yl)-2-[2-(3-methylphenoxy)ethylsulfanyl]ethanone
PubChem CID31088964
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name1-(2-methyl-1H-indol-3-yl)-2-[2-(3-methylphenoxy)ethylsulfanyl]ethanone
SMILESCc1cccc(OCCSCC(=O)c2c(C)[nH]c3ccccc23)c1
InChIInChI=1S/C20H21NO2S/c1-14-6-5-7-16(12-14)23-10-11-24-13-19(22)20-15(2)21-18-9-4-3-8-17(18)20/h3-9,12,21H,10-11,13H2,1-2H3
InChIKeyIIAVMBHRKQYVCL-UHFFFAOYSA-N
XLogP4.78
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7853705
2-(3,4-dichlorophenoxy)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 7751372
2-(3-methylphenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate
CID 2431953
2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 86917021
2-(3-chlorophenyl)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 62505096
2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid
CID 43238209
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate
CID 7903037
2-(2-methyl-1H-indol-3-yl)-2-oxo-N-(2-phenoxyethyl)acetamide
CID 5296029
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 8821333
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-1H-indol-3-yl)ethanone
CID 2689745
2-(4-acetylphenoxy)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 7763763
2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 2341713

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[2-(3-methylphenoxy)ethylsulfanyl]ethanone?
The IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[2-(3-methylphenoxy)ethylsulfanyl]ethanone (CID 31088964) is 1-(2-methyl-1H-indol-3-yl)-2-[2-(3-methylphenoxy)ethylsulfanyl]ethanone.
What is the SMILES notation for 1-(2-methyl-1H-indol-3-yl)-2-[2-(3-methylphenoxy)ethylsulfanyl]ethanone?
The canonical SMILES for 1-(2-methyl-1H-indol-3-yl)-2-[2-(3-methylphenoxy)ethylsulfanyl]ethanone is Cc1cccc(OCCSCC(=O)c2c(C)[nH]c3ccccc23)c1.
What is the InChIKey of 1-(2-methyl-1H-indol-3-yl)-2-[2-(3-methylphenoxy)ethylsulfanyl]ethanone?
The InChIKey is IIAVMBHRKQYVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-14-6-5-7-16(12-14)23-10-11-24-13-19(22)20-15(2)21-18-9-4-3-8-17(18)20/h3-9,12,21H,10-11,13H2,1-2H3.
What are the key properties of 1-(2-methyl-1H-indol-3-yl)-2-[2-(3-methylphenoxy)ethylsulfanyl]ethanone?
1-(2-methyl-1H-indol-3-yl)-2-[2-(3-methylphenoxy)ethylsulfanyl]ethanone has a molecular weight of 339.46 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1H-indol-3-yl)-2-[2-(3-methylphenoxy)ethylsulfanyl]ethanone is sourced from PubChem (CID 31088964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).