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

C14H18N2OS — CID 117032122

IUPAC1-[5-(azetidin-3-ylmethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(SCC3CNC3)ccc21
InChIInChI=1S/C14H18N2OS/c1-10(17)16-5-4-12-6-13(2-3-14(12)16)18-9-11-7-15-8-11/h2-3,6,11,15H,4-5,7-9H2,1H3
InChIKeyGKUHWRSYBBMLPW-UHFFFAOYSA-N
MW262.38 g/mol
LogP1.91
Rot. Bonds3

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

1-[5-(azetidin-3-ylmethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 117032122) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 1-[5-(azetidin-3-ylmethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(azetidin-3-ylmethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone
PubChem CID117032122
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name1-[5-(azetidin-3-ylmethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(SCC3CNC3)ccc21
InChIInChI=1S/C14H18N2OS/c1-10(17)16-5-4-12-6-13(2-3-14(12)16)18-9-11-7-15-8-11/h2-3,6,11,15H,4-5,7-9H2,1H3
InChIKeyGKUHWRSYBBMLPW-UHFFFAOYSA-N
XLogP1.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(hydroxymethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone
CID 117033391
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
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
tert-butyl 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]pyrrole-3-carboxylate
CID 156725945
1-acetyl-N-(2-piperidin-3-ylethyl)-2,3-dihydroindole-5-sulfonamide;hydrochloride
CID 119979250
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)piperazin-1-yl]ethanone
CID 82537881
1-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 73012338
1-(5-sulfinato-2,3-dihydroindol-1-yl)ethanone;zinc
CID 145441295
N-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-2-methoxyacetamide
CID 53093533
1-acetyl-N-[(3R)-pyrrolidin-3-yl]-2,3-dihydroindole-5-sulfonamide
CID 79690713

Frequently Asked Questions

What is the IUPAC name of 1-[5-(azetidin-3-ylmethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[5-(azetidin-3-ylmethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone (CID 117032122) is 1-[5-(azetidin-3-ylmethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[5-(azetidin-3-ylmethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[5-(azetidin-3-ylmethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1CCc2cc(SCC3CNC3)ccc21.
What is the InChIKey of 1-[5-(azetidin-3-ylmethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is GKUHWRSYBBMLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-10(17)16-5-4-12-6-13(2-3-14(12)16)18-9-11-7-15-8-11/h2-3,6,11,15H,4-5,7-9H2,1H3.
What are the key properties of 1-[5-(azetidin-3-ylmethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone?
1-[5-(azetidin-3-ylmethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 262.38 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(azetidin-3-ylmethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 117032122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).