2-[1-methyl-7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-4-yl]oxyacetic acid

C23H19F3N2O3S2 — CID 10311203

IUPAC2-[1-methyl-7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-4-yl]oxyacetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(OCC(=O)O)c2ccn(C)c12
InChIInChI=1S/C23H19F3N2O3S2/c1-13-19(33-22(27-13)14-3-5-15(6-4-14)23(24,25)26)12-32-18-8-7-17(31-11-20(29)30)16-9-10-28(2)21(16)18/h3-10H,11-12H2,1-2H3,(H,29,30)
InChIKeyUDXXBKINFPIINH-UHFFFAOYSA-N
MW492.54 g/mol
LogP6.38
Rot. Bonds7

About 2-[1-methyl-7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-4-yl]oxyacetic acid

2-[1-methyl-7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-4-yl]oxyacetic acid (PubChem CID 10311203) has the molecular formula C23H19F3N2O3S2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-[1-methyl-7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-methyl-7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-4-yl]oxyacetic acid
PubChem CID10311203
Molecular FormulaC23H19F3N2O3S2
Molecular Weight492.54 g/mol
Exact Mass492.08
IUPAC Name2-[1-methyl-7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-4-yl]oxyacetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(OCC(=O)O)c2ccn(C)c12
InChIInChI=1S/C23H19F3N2O3S2/c1-13-19(33-22(27-13)14-3-5-15(6-4-14)23(24,25)26)12-32-18-8-7-17(31-11-20(29)30)16-9-10-28(2)21(16)18/h3-10H,11-12H2,1-2H3,(H,29,30)
InChIKeyUDXXBKINFPIINH-UHFFFAOYSA-N
XLogP6.38
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-methyl-7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-4-yl]oxyacetic 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 2-[1-methyl-7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-methyl-7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-4-yl]oxyacetic acid (CID 10311203) is 2-[1-methyl-7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-methyl-7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-methyl-7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-4-yl]oxyacetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(OCC(=O)O)c2ccn(C)c12.
What is the InChIKey of 2-[1-methyl-7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-4-yl]oxyacetic acid?
The InChIKey is UDXXBKINFPIINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3S2/c1-13-19(33-22(27-13)14-3-5-15(6-4-14)23(24,25)26)12-32-18-8-7-17(31-11-20(29)30)16-9-10-28(2)21(16)18/h3-10H,11-12H2,1-2H3,(H,29,30).
What are the key properties of 2-[1-methyl-7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-4-yl]oxyacetic acid?
2-[1-methyl-7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-4-yl]oxyacetic acid has a molecular weight of 492.54 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-4-yl]oxyacetic acid is sourced from PubChem (CID 10311203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).