6-(cyclopentylmethylsulfanyl)-1-methylindole-2,3-dione

C15H17NO2S — CID 81308621

IUPAC6-(cyclopentylmethylsulfanyl)-1-methylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2ccc(SCC3CCCC3)cc21
InChIInChI=1S/C15H17NO2S/c1-16-13-8-11(19-9-10-4-2-3-5-10)6-7-12(13)14(17)15(16)18/h6-8,10H,2-5,9H2,1H3
InChIKeyFCZWMDJTNXUJHT-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.13
Rot. Bonds3

About 6-(cyclopentylmethylsulfanyl)-1-methylindole-2,3-dione

6-(cyclopentylmethylsulfanyl)-1-methylindole-2,3-dione (PubChem CID 81308621) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 6-(cyclopentylmethylsulfanyl)-1-methylindole-2,3-dione.

Molecular Properties

Compound Name6-(cyclopentylmethylsulfanyl)-1-methylindole-2,3-dione
PubChem CID81308621
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name6-(cyclopentylmethylsulfanyl)-1-methylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2ccc(SCC3CCCC3)cc21
InChIInChI=1S/C15H17NO2S/c1-16-13-8-11(19-9-10-4-2-3-5-10)6-7-12(13)14(17)15(16)18/h6-8,10H,2-5,9H2,1H3
InChIKeyFCZWMDJTNXUJHT-UHFFFAOYSA-N
XLogP3.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopentylmethylsulfanyl)-1-methylindole-2,3-dione?
The IUPAC name of 6-(cyclopentylmethylsulfanyl)-1-methylindole-2,3-dione (CID 81308621) is 6-(cyclopentylmethylsulfanyl)-1-methylindole-2,3-dione.
What is the SMILES notation for 6-(cyclopentylmethylsulfanyl)-1-methylindole-2,3-dione?
The canonical SMILES for 6-(cyclopentylmethylsulfanyl)-1-methylindole-2,3-dione is CN1C(=O)C(=O)c2ccc(SCC3CCCC3)cc21.
What is the InChIKey of 6-(cyclopentylmethylsulfanyl)-1-methylindole-2,3-dione?
The InChIKey is FCZWMDJTNXUJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-16-13-8-11(19-9-10-4-2-3-5-10)6-7-12(13)14(17)15(16)18/h6-8,10H,2-5,9H2,1H3.
What are the key properties of 6-(cyclopentylmethylsulfanyl)-1-methylindole-2,3-dione?
6-(cyclopentylmethylsulfanyl)-1-methylindole-2,3-dione has a molecular weight of 275.37 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopentylmethylsulfanyl)-1-methylindole-2,3-dione is sourced from PubChem (CID 81308621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).