1-(2,3-dihydroindol-1-yl)-2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]ethanone

C20H23NO2S — CID 134017108

IUPAC1-(2,3-dihydroindol-1-yl)-2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]ethanone
SMILESCc1cccc(C)c1OCCSCC(=O)N1CCc2ccccc21
InChIInChI=1S/C20H23NO2S/c1-15-6-5-7-16(2)20(15)23-12-13-24-14-19(22)21-11-10-17-8-3-4-9-18(17)21/h3-9H,10-14H2,1-2H3
InChIKeyXGGQSQARYCMRNN-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.00
Rot. Bonds6

About 1-(2,3-dihydroindol-1-yl)-2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]ethanone (PubChem CID 134017108) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]ethanone
PubChem CID134017108
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]ethanone
SMILESCc1cccc(C)c1OCCSCC(=O)N1CCc2ccccc21
InChIInChI=1S/C20H23NO2S/c1-15-6-5-7-16(2)20(15)23-12-13-24-14-19(22)21-11-10-17-8-3-4-9-18(17)21/h3-9H,10-14H2,1-2H3
InChIKeyXGGQSQARYCMRNN-UHFFFAOYSA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]ethanone (CID 134017108) is 1-(2,3-dihydroindol-1-yl)-2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]ethanone is Cc1cccc(C)c1OCCSCC(=O)N1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]ethanone?
The InChIKey is XGGQSQARYCMRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-15-6-5-7-16(2)20(15)23-12-13-24-14-19(22)21-11-10-17-8-3-4-9-18(17)21/h3-9H,10-14H2,1-2H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]ethanone has a molecular weight of 341.48 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]ethanone is sourced from PubChem (CID 134017108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).