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

C22H17F3N2O2S — CID 58838007

IUPAC3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2cnc(-c3ccc(C(F)(F)F)cc3)s2)c2ccccc12
InChIInChI=1S/C22H17F3N2O2S/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/h1-6,8-9,11-12H,7,10,13H2,(H,28,29)
InChIKeyRIBIHDJUZPOMLZ-UHFFFAOYSA-N
MW430.45 g/mol
LogP5.85
Rot. Bonds6

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

3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid (PubChem CID 58838007) has the molecular formula C22H17F3N2O2S and a molecular weight of 430.45 g/mol. Its IUPAC name is 3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid
PubChem CID58838007
Molecular FormulaC22H17F3N2O2S
Molecular Weight430.45 g/mol
Exact Mass430.10
IUPAC Name3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2cnc(-c3ccc(C(F)(F)F)cc3)s2)c2ccccc12
InChIInChI=1S/C22H17F3N2O2S/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/h1-6,8-9,11-12H,7,10,13H2,(H,28,29)
InChIKeyRIBIHDJUZPOMLZ-UHFFFAOYSA-N
XLogP5.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid (CID 58838007) is 3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid is O=C(O)CCc1cn(Cc2cnc(-c3ccc(C(F)(F)F)cc3)s2)c2ccccc12.
What is the InChIKey of 3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid?
The InChIKey is RIBIHDJUZPOMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2S/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/h1-6,8-9,11-12H,7,10,13H2,(H,28,29).
What are the key properties of 3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid?
3-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid has a molecular weight of 430.45 g/mol, XLogP of 5.85, 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]indol-3-yl]propanoic acid is sourced from PubChem (CID 58838007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).