1-(2,3-dihydroindol-1-yl)-2-(2-hydroxyethylsulfanyl)ethanone

C12H15NO2S — CID 2203076

IUPAC1-(2,3-dihydroindol-1-yl)-2-(2-hydroxyethylsulfanyl)ethanone
SMILESO=C(CSCCO)N1CCc2ccccc21
InChIInChI=1S/C12H15NO2S/c14-7-8-16-9-12(15)13-6-5-10-3-1-2-4-11(10)13/h1-4,14H,5-9H2
InChIKeyWEWKZKQQXQPODG-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.30
Rot. Bonds4

About 1-(2,3-dihydroindol-1-yl)-2-(2-hydroxyethylsulfanyl)ethanone

1-(2,3-dihydroindol-1-yl)-2-(2-hydroxyethylsulfanyl)ethanone (PubChem CID 2203076) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-(2-hydroxyethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-(2-hydroxyethylsulfanyl)ethanone
PubChem CID2203076
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-(2-hydroxyethylsulfanyl)ethanone
SMILESO=C(CSCCO)N1CCc2ccccc21
InChIInChI=1S/C12H15NO2S/c14-7-8-16-9-12(15)13-6-5-10-3-1-2-4-11(10)13/h1-4,14H,5-9H2
InChIKeyWEWKZKQQXQPODG-UHFFFAOYSA-N
XLogP1.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.30
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-(2-hydroxyethylsulfanyl)ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-(2-hydroxyethylsulfanyl)ethanone (CID 2203076) is 1-(2,3-dihydroindol-1-yl)-2-(2-hydroxyethylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-(2-hydroxyethylsulfanyl)ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-(2-hydroxyethylsulfanyl)ethanone is O=C(CSCCO)N1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-(2-hydroxyethylsulfanyl)ethanone?
The InChIKey is WEWKZKQQXQPODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c14-7-8-16-9-12(15)13-6-5-10-3-1-2-4-11(10)13/h1-4,14H,5-9H2.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-(2-hydroxyethylsulfanyl)ethanone?
1-(2,3-dihydroindol-1-yl)-2-(2-hydroxyethylsulfanyl)ethanone has a molecular weight of 237.32 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 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-hydroxyethylsulfanyl)ethanone is sourced from PubChem (CID 2203076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).