3-[2-(benzenesulfonyl)ethyl]-1,3-dimethylindol-2-one

C18H19NO3S — CID 132515888

IUPAC3-[2-(benzenesulfonyl)ethyl]-1,3-dimethylindol-2-one
SMILESCN1C(=O)C(C)(CCS(=O)(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C18H19NO3S/c1-18(12-13-23(21,22)14-8-4-3-5-9-14)15-10-6-7-11-16(15)19(2)17(18)20/h3-11H,12-13H2,1-2H3
InChIKeyLLEAGPCLHSFHMT-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.78
Rot. Bonds4

About 3-[2-(benzenesulfonyl)ethyl]-1,3-dimethylindol-2-one

3-[2-(benzenesulfonyl)ethyl]-1,3-dimethylindol-2-one (PubChem CID 132515888) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)ethyl]-1,3-dimethylindol-2-one.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)ethyl]-1,3-dimethylindol-2-one
PubChem CID132515888
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name3-[2-(benzenesulfonyl)ethyl]-1,3-dimethylindol-2-one
SMILESCN1C(=O)C(C)(CCS(=O)(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C18H19NO3S/c1-18(12-13-23(21,22)14-8-4-3-5-9-14)15-10-6-7-11-16(15)19(2)17(18)20/h3-11H,12-13H2,1-2H3
InChIKeyLLEAGPCLHSFHMT-UHFFFAOYSA-N
XLogP2.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)ethyl]-1,3-dimethylindol-2-one?
The IUPAC name of 3-[2-(benzenesulfonyl)ethyl]-1,3-dimethylindol-2-one (CID 132515888) is 3-[2-(benzenesulfonyl)ethyl]-1,3-dimethylindol-2-one.
What is the SMILES notation for 3-[2-(benzenesulfonyl)ethyl]-1,3-dimethylindol-2-one?
The canonical SMILES for 3-[2-(benzenesulfonyl)ethyl]-1,3-dimethylindol-2-one is CN1C(=O)C(C)(CCS(=O)(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of 3-[2-(benzenesulfonyl)ethyl]-1,3-dimethylindol-2-one?
The InChIKey is LLEAGPCLHSFHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-18(12-13-23(21,22)14-8-4-3-5-9-14)15-10-6-7-11-16(15)19(2)17(18)20/h3-11H,12-13H2,1-2H3.
What are the key properties of 3-[2-(benzenesulfonyl)ethyl]-1,3-dimethylindol-2-one?
3-[2-(benzenesulfonyl)ethyl]-1,3-dimethylindol-2-one has a molecular weight of 329.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)ethyl]-1,3-dimethylindol-2-one is sourced from PubChem (CID 132515888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).