1-[5-(hydroxymethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone

C11H13NO2S — CID 117033391

IUPAC1-[5-(hydroxymethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(SCO)ccc21
InChIInChI=1S/C11H13NO2S/c1-8(14)12-5-4-9-6-10(15-7-13)2-3-11(9)12/h2-3,6,13H,4-5,7H2,1H3
InChIKeyXGKWKYMEDOSJLJ-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.64
Rot. Bonds2

About 1-[5-(hydroxymethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone

1-[5-(hydroxymethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 117033391) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 1-[5-(hydroxymethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(hydroxymethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone
PubChem CID117033391
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name1-[5-(hydroxymethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(SCO)ccc21
InChIInChI=1S/C11H13NO2S/c1-8(14)12-5-4-9-6-10(15-7-13)2-3-11(9)12/h2-3,6,13H,4-5,7H2,1H3
InChIKeyXGKWKYMEDOSJLJ-UHFFFAOYSA-N
XLogP1.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]acetonitrile
CID 117033962
1-[5-(2-amino-2-methylpropyl)sulfanyl-2,3-dihydroindol-1-yl]ethanone
CID 117032624
1-[5-(azetidin-3-ylmethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone
CID 117032122
3-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfanyl]propanenitrile
CID 117033981
methane;1-(5-methyl-2,3-dihydroindol-1-yl)ethanone
CID 159834618
1-[5-(2-hydroxyethylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 117036710
1-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 73012338
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)piperazin-1-yl]ethanone
CID 82537881
1-(5-sulfinato-2,3-dihydroindol-1-yl)ethanone;zinc
CID 145441295
1-[6-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 21254818
1-[5-[(4-propylphenyl)sulfanylamino]-2,3-dihydroindol-1-yl]ethanone
CID 177246549
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]propan-2-one
CID 82540699

Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxymethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[5-(hydroxymethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone (CID 117033391) is 1-[5-(hydroxymethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[5-(hydroxymethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[5-(hydroxymethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1CCc2cc(SCO)ccc21.
What is the InChIKey of 1-[5-(hydroxymethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is XGKWKYMEDOSJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-8(14)12-5-4-9-6-10(15-7-13)2-3-11(9)12/h2-3,6,13H,4-5,7H2,1H3.
What are the key properties of 1-[5-(hydroxymethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone?
1-[5-(hydroxymethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 223.30 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxymethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 117033391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).