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

C22H17F3N2O3S — CID 11698022

IUPAC2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2[nH]cc(CC(=O)O)c2c1
InChIInChI=1S/C22H17F3N2O3S/c1-12-19(31-21(27-12)13-2-4-15(5-3-13)22(23,24)25)11-30-16-6-7-18-17(9-16)14(10-26-18)8-20(28)29/h2-7,9-10,26H,8,11H2,1H3,(H,28,29)
InChIKeyBNNPLAWCWSTSBA-UHFFFAOYSA-N
MW446.45 g/mol
LogP5.82
Rot. Bonds6

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

2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid (PubChem CID 11698022) has the molecular formula C22H17F3N2O3S and a molecular weight of 446.45 g/mol. Its IUPAC name is 2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid
PubChem CID11698022
Molecular FormulaC22H17F3N2O3S
Molecular Weight446.45 g/mol
Exact Mass446.09
IUPAC Name2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2[nH]cc(CC(=O)O)c2c1
InChIInChI=1S/C22H17F3N2O3S/c1-12-19(31-21(27-12)13-2-4-15(5-3-13)22(23,24)25)11-30-16-6-7-18-17(9-16)14(10-26-18)8-20(28)29/h2-7,9-10,26H,8,11H2,1H3,(H,28,29)
InChIKeyBNNPLAWCWSTSBA-UHFFFAOYSA-N
XLogP5.82
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic 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-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid (CID 11698022) is 2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2[nH]cc(CC(=O)O)c2c1.
What is the InChIKey of 2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid?
The InChIKey is BNNPLAWCWSTSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3S/c1-12-19(31-21(27-12)13-2-4-15(5-3-13)22(23,24)25)11-30-16-6-7-18-17(9-16)14(10-26-18)8-20(28)29/h2-7,9-10,26H,8,11H2,1H3,(H,28,29).
What are the key properties of 2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid?
2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid has a molecular weight of 446.45 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 11698022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).