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

C21H21N3O3S — CID 141260486

IUPAC5-[[4-[2-[1H-indol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C21H21N3O3S/c1-24(19-13-15-4-2-3-5-17(15)22-19)10-11-27-16-8-6-14(7-9-16)12-18-20(25)23-21(26)28-18/h2-9,13,18,22H,10-12H2,1H3,(H,23,25,26)
InChIKeyYWBNGZOMFDZPHM-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.58
Rot. Bonds7

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

5-[[4-[2-[1H-indol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 141260486) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 5-[[4-[2-[1H-indol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[1H-indol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID141260486
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name5-[[4-[2-[1H-indol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C21H21N3O3S/c1-24(19-13-15-4-2-3-5-17(15)22-19)10-11-27-16-8-6-14(7-9-16)12-18-20(25)23-21(26)28-18/h2-9,13,18,22H,10-12H2,1H3,(H,23,25,26)
InChIKeyYWBNGZOMFDZPHM-UHFFFAOYSA-N
XLogP3.58
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[1H-indol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-[1H-indol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 141260486) is 5-[[4-[2-[1H-indol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[1H-indol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-[1H-indol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1cc2ccccc2[nH]1.
What is the InChIKey of 5-[[4-[2-[1H-indol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is YWBNGZOMFDZPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-24(19-13-15-4-2-3-5-17(15)22-19)10-11-27-16-8-6-14(7-9-16)12-18-20(25)23-21(26)28-18/h2-9,13,18,22H,10-12H2,1H3,(H,23,25,26).
What are the key properties of 5-[[4-[2-[1H-indol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-[1H-indol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 395.48 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[1H-indol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 141260486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).