3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

C22H15F3N2O3S — CID 59066206

IUPAC3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(=O)c1cnc(-c2c(C(=O)O)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)s1
InChIInChI=1S/C22H15F3N2O3S/c1-12(28)17-10-26-20(31-17)18-15-7-2-3-8-16(15)27(19(18)21(29)30)11-13-5-4-6-14(9-13)22(23,24)25/h2-10H,11H2,1H3,(H,29,30)
InChIKeyWCVBHITUXHVNGU-UHFFFAOYSA-N
MW444.43 g/mol
LogP5.73
Rot. Bonds5

About 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 59066206) has the molecular formula C22H15F3N2O3S and a molecular weight of 444.43 g/mol. Its IUPAC name is 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID59066206
Molecular FormulaC22H15F3N2O3S
Molecular Weight444.43 g/mol
Exact Mass444.08
IUPAC Name3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(=O)c1cnc(-c2c(C(=O)O)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)s1
InChIInChI=1S/C22H15F3N2O3S/c1-12(28)17-10-26-20(31-17)18-15-7-2-3-8-16(15)27(19(18)21(29)30)11-13-5-4-6-14(9-13)22(23,24)25/h2-10H,11H2,1H3,(H,29,30)
InChIKeyWCVBHITUXHVNGU-UHFFFAOYSA-N
XLogP5.73
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid 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 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (CID 59066206) is 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is CC(=O)c1cnc(-c2c(C(=O)O)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)s1.
What is the InChIKey of 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is WCVBHITUXHVNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3S/c1-12(28)17-10-26-20(31-17)18-15-7-2-3-8-16(15)27(19(18)21(29)30)11-13-5-4-6-14(9-13)22(23,24)25/h2-10H,11H2,1H3,(H,29,30).
What are the key properties of 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 444.43 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 59066206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).