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

C20H19N3O2S — CID 18973411

IUPAC4-[[1-(2-amino-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione
SMILESNC(Cn1ccc2c(CC3NC(=O)SC3=O)cccc21)c1ccccc1
InChIInChI=1S/C20H19N3O2S/c21-16(13-5-2-1-3-6-13)12-23-10-9-15-14(7-4-8-18(15)23)11-17-19(24)26-20(25)22-17/h1-10,16-17H,11-12,21H2,(H,22,25)
InChIKeySDQXWTDBSKZYID-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.24
Rot. Bonds5

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

4-[[1-(2-amino-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione (PubChem CID 18973411) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 4-[[1-(2-amino-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[1-(2-amino-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione
PubChem CID18973411
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name4-[[1-(2-amino-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione
SMILESNC(Cn1ccc2c(CC3NC(=O)SC3=O)cccc21)c1ccccc1
InChIInChI=1S/C20H19N3O2S/c21-16(13-5-2-1-3-6-13)12-23-10-9-15-14(7-4-8-18(15)23)11-17-19(24)26-20(25)22-17/h1-10,16-17H,11-12,21H2,(H,22,25)
InChIKeySDQXWTDBSKZYID-UHFFFAOYSA-N
XLogP3.24
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-amino-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[1-(2-amino-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione (CID 18973411) is 4-[[1-(2-amino-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[1-(2-amino-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[1-(2-amino-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione is NC(Cn1ccc2c(CC3NC(=O)SC3=O)cccc21)c1ccccc1.
What is the InChIKey of 4-[[1-(2-amino-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione?
The InChIKey is SDQXWTDBSKZYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c21-16(13-5-2-1-3-6-13)12-23-10-9-15-14(7-4-8-18(15)23)11-17-19(24)26-20(25)22-17/h1-10,16-17H,11-12,21H2,(H,22,25).
What are the key properties of 4-[[1-(2-amino-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione?
4-[[1-(2-amino-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione has a molecular weight of 365.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-amino-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 18973411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).