3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-2,3-dihydroindol-3-yl]propanoic acid

C22H19F3N2O2S — CID 71213426

IUPAC3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-2,3-dihydroindol-3-yl]propanoic acid
SMILESO=C(O)CCC1CN(Cc2cnc(-c3ccc(C(F)(F)F)cc3)s2)c2ccccc21
InChIInChI=1S/C22H19F3N2O2S/c23-22(24,25)16-8-5-14(6-9-16)21-26-11-17(30-21)13-27-12-15(7-10-20(28)29)18-3-1-2-4-19(18)27/h1-6,8-9,11,15H,7,10,12-13H2,(H,28,29)
InChIKeyAZIHNTSDYYOUKH-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.80
Rot. Bonds6

About 3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-2,3-dihydroindol-3-yl]propanoic acid

3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-2,3-dihydroindol-3-yl]propanoic acid (PubChem CID 71213426) has the molecular formula C22H19F3N2O2S and a molecular weight of 432.47 g/mol. Its IUPAC name is 3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-2,3-dihydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-2,3-dihydroindol-3-yl]propanoic acid
PubChem CID71213426
Molecular FormulaC22H19F3N2O2S
Molecular Weight432.47 g/mol
Exact Mass432.11
IUPAC Name3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-2,3-dihydroindol-3-yl]propanoic acid
SMILESO=C(O)CCC1CN(Cc2cnc(-c3ccc(C(F)(F)F)cc3)s2)c2ccccc21
InChIInChI=1S/C22H19F3N2O2S/c23-22(24,25)16-8-5-14(6-9-16)21-26-11-17(30-21)13-27-12-15(7-10-20(28)29)18-3-1-2-4-19(18)27/h1-6,8-9,11,15H,7,10,12-13H2,(H,28,29)
InChIKeyAZIHNTSDYYOUKH-UHFFFAOYSA-N
XLogP5.80
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-2,3-dihydroindol-3-yl]propanoic 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-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-2,3-dihydroindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-2,3-dihydroindol-3-yl]propanoic acid (CID 71213426) is 3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-2,3-dihydroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-2,3-dihydroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-2,3-dihydroindol-3-yl]propanoic acid is O=C(O)CCC1CN(Cc2cnc(-c3ccc(C(F)(F)F)cc3)s2)c2ccccc21.
What is the InChIKey of 3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-2,3-dihydroindol-3-yl]propanoic acid?
The InChIKey is AZIHNTSDYYOUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O2S/c23-22(24,25)16-8-5-14(6-9-16)21-26-11-17(30-21)13-27-12-15(7-10-20(28)29)18-3-1-2-4-19(18)27/h1-6,8-9,11,15H,7,10,12-13H2,(H,28,29).
What are the key properties of 3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-2,3-dihydroindol-3-yl]propanoic acid?
3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-2,3-dihydroindol-3-yl]propanoic acid has a molecular weight of 432.47 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-2,3-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 71213426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).