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

C20H17ClN2O2S — CID 86753140

IUPAC5-[[1-(2-chloro-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2cccc3c2ccn3CC(Cl)c2ccccc2)S1
InChIInChI=1S/C20H17ClN2O2S/c21-16(13-5-2-1-3-6-13)12-23-10-9-15-14(7-4-8-17(15)23)11-18-19(24)22-20(25)26-18/h1-10,16,18H,11-12H2,(H,22,24,25)
InChIKeyUNBPAFFFBQMSAB-UHFFFAOYSA-N
MW384.89 g/mol
LogP4.52
Rot. Bonds5

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

5-[[1-(2-chloro-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 86753140) has the molecular formula C20H17ClN2O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is 5-[[1-(2-chloro-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[1-(2-chloro-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID86753140
Molecular FormulaC20H17ClN2O2S
Molecular Weight384.89 g/mol
Exact Mass384.07
IUPAC Name5-[[1-(2-chloro-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2cccc3c2ccn3CC(Cl)c2ccccc2)S1
InChIInChI=1S/C20H17ClN2O2S/c21-16(13-5-2-1-3-6-13)12-23-10-9-15-14(7-4-8-17(15)23)11-18-19(24)22-20(25)26-18/h1-10,16,18H,11-12H2,(H,22,24,25)
InChIKeyUNBPAFFFBQMSAB-UHFFFAOYSA-N
XLogP4.52
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-chloro-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[1-(2-chloro-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 86753140) is 5-[[1-(2-chloro-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[1-(2-chloro-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[1-(2-chloro-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2cccc3c2ccn3CC(Cl)c2ccccc2)S1.
What is the InChIKey of 5-[[1-(2-chloro-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is UNBPAFFFBQMSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2S/c21-16(13-5-2-1-3-6-13)12-23-10-9-15-14(7-4-8-17(15)23)11-18-19(24)22-20(25)26-18/h1-10,16,18H,11-12H2,(H,22,24,25).
What are the key properties of 5-[[1-(2-chloro-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[1-(2-chloro-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 384.89 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-chloro-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 86753140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).