4-[[1-(2-phenylethyl)indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione

C20H18N2O2S — CID 18973299

IUPAC4-[[1-(2-phenylethyl)indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(Cc2cn(CCc3ccccc3)c3ccccc23)C(=O)S1
InChIInChI=1S/C20H18N2O2S/c23-19-17(21-20(24)25-19)12-15-13-22(18-9-5-4-8-16(15)18)11-10-14-6-2-1-3-7-14/h1-9,13,17H,10-12H2,(H,21,24)
InChIKeyVHBHWJWGBMMCIO-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.78
Rot. Bonds5

About 4-[[1-(2-phenylethyl)indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione

4-[[1-(2-phenylethyl)indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione (PubChem CID 18973299) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 4-[[1-(2-phenylethyl)indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[1-(2-phenylethyl)indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione
PubChem CID18973299
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name4-[[1-(2-phenylethyl)indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(Cc2cn(CCc3ccccc3)c3ccccc23)C(=O)S1
InChIInChI=1S/C20H18N2O2S/c23-19-17(21-20(24)25-19)12-15-13-22(18-9-5-4-8-16(15)18)11-10-14-6-2-1-3-7-14/h1-9,13,17H,10-12H2,(H,21,24)
InChIKeyVHBHWJWGBMMCIO-UHFFFAOYSA-N
XLogP3.78
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[1-(2-phenylethyl)indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-phenylethyl)indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[1-(2-phenylethyl)indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione (CID 18973299) is 4-[[1-(2-phenylethyl)indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[1-(2-phenylethyl)indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[1-(2-phenylethyl)indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione is O=C1NC(Cc2cn(CCc3ccccc3)c3ccccc23)C(=O)S1.
What is the InChIKey of 4-[[1-(2-phenylethyl)indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione?
The InChIKey is VHBHWJWGBMMCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c23-19-17(21-20(24)25-19)12-15-13-22(18-9-5-4-8-16(15)18)11-10-14-6-2-1-3-7-14/h1-9,13,17H,10-12H2,(H,21,24).
What are the key properties of 4-[[1-(2-phenylethyl)indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione?
4-[[1-(2-phenylethyl)indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione has a molecular weight of 350.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-phenylethyl)indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 18973299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).