1-(3-ethylsulfanylpropyl)indole-2,3-dione

C13H15NO2S — CID 115659187

IUPAC1-(3-ethylsulfanylpropyl)indole-2,3-dione
SMILESCCSCCCN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C13H15NO2S/c1-2-17-9-5-8-14-11-7-4-3-6-10(11)12(15)13(14)16/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyOAHSWXCGCCLKKR-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.36
Rot. Bonds5

About 1-(3-ethylsulfanylpropyl)indole-2,3-dione

1-(3-ethylsulfanylpropyl)indole-2,3-dione (PubChem CID 115659187) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 1-(3-ethylsulfanylpropyl)indole-2,3-dione.

Molecular Properties

Compound Name1-(3-ethylsulfanylpropyl)indole-2,3-dione
PubChem CID115659187
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name1-(3-ethylsulfanylpropyl)indole-2,3-dione
SMILESCCSCCCN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C13H15NO2S/c1-2-17-9-5-8-14-11-7-4-3-6-10(11)12(15)13(14)16/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyOAHSWXCGCCLKKR-UHFFFAOYSA-N
XLogP2.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-ethylsulfanylpropyl)indole-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(ethylamino)propyl]indole-2,3-dione
CID 61387334
1-(5-chloropentyl)indole-2,3-dione
CID 43348362
1,1'-biphenyl;1-(6-bromohexyl)indole-2,3-dione
CID 175135150
1-(3-ethylsulfanylpropyl)-3,4-dihydroquinolin-2-one
CID 104863706
1-(3-azidopropyl)indole-2,3-dione
CID 71540686
1-butyl-3-methylidenequinoline-2,4-dione
CID 59034241
1-(2-propoxyethyl)indole-2,3-dione
CID 106453634
1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione
CID 139203556
1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione
CID 115967732
1-(4-indol-1-ylbutyl)indole-2,3-dione
CID 137357540
1-[(dibutylamino)methyl]indole-2,3-dione
CID 3805394
1-[4-(2,3-dimethylphenoxy)butyl]indole-2,3-dione
CID 18802266

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanylpropyl)indole-2,3-dione?
The IUPAC name of 1-(3-ethylsulfanylpropyl)indole-2,3-dione (CID 115659187) is 1-(3-ethylsulfanylpropyl)indole-2,3-dione.
What is the SMILES notation for 1-(3-ethylsulfanylpropyl)indole-2,3-dione?
The canonical SMILES for 1-(3-ethylsulfanylpropyl)indole-2,3-dione is CCSCCCN1C(=O)C(=O)c2ccccc21.
What is the InChIKey of 1-(3-ethylsulfanylpropyl)indole-2,3-dione?
The InChIKey is OAHSWXCGCCLKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-2-17-9-5-8-14-11-7-4-3-6-10(11)12(15)13(14)16/h3-4,6-7H,2,5,8-9H2,1H3.
What are the key properties of 1-(3-ethylsulfanylpropyl)indole-2,3-dione?
1-(3-ethylsulfanylpropyl)indole-2,3-dione has a molecular weight of 249.33 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanylpropyl)indole-2,3-dione is sourced from PubChem (CID 115659187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).