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

C23H25N3O3S — CID 141260481

IUPAC5-[[4-[4-[1H-indol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN(CCCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C23H25N3O3S/c1-26(21-15-17-6-2-3-7-19(17)24-21)12-4-5-13-29-18-10-8-16(9-11-18)14-20-22(27)25-23(28)30-20/h2-3,6-11,15,20,24H,4-5,12-14H2,1H3,(H,25,27,28)
InChIKeyJIHNLUFCGVLLKH-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.36
Rot. Bonds9

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

5-[[4-[4-[1H-indol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 141260481) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 5-[[4-[4-[1H-indol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[4-[1H-indol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID141260481
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name5-[[4-[4-[1H-indol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN(CCCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C23H25N3O3S/c1-26(21-15-17-6-2-3-7-19(17)24-21)12-4-5-13-29-18-10-8-16(9-11-18)14-20-22(27)25-23(28)30-20/h2-3,6-11,15,20,24H,4-5,12-14H2,1H3,(H,25,27,28)
InChIKeyJIHNLUFCGVLLKH-UHFFFAOYSA-N
XLogP4.36
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[1H-indol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[4-[1H-indol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 141260481) is 5-[[4-[4-[1H-indol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[4-[1H-indol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[4-[1H-indol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CN(CCCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1cc2ccccc2[nH]1.
What is the InChIKey of 5-[[4-[4-[1H-indol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is JIHNLUFCGVLLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-26(21-15-17-6-2-3-7-19(17)24-21)12-4-5-13-29-18-10-8-16(9-11-18)14-20-22(27)25-23(28)30-20/h2-3,6-11,15,20,24H,4-5,12-14H2,1H3,(H,25,27,28).
What are the key properties of 5-[[4-[4-[1H-indol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[4-[1H-indol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 423.54 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[1H-indol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 141260481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).