3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]propanoic acid;2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1H-indol-3-yl]-2-methylpropanoic acid

C50H48ClF3N4O7S — CID 87958237

IUPAC3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]propanoic acid;2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1H-indol-3-yl]-2-methylpropanoic acid
SMILESCCc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc2[nH]cc(C(C)(C)C(=O)O)c2c1.CCc1sc(-c2ccccc2Cl)nc1CCOc1ccc2[nH]cc(CCC(=O)O)c2c1
InChIInChI=1S/C26H25F3N2O4.C24H23ClN2O3S/c1-4-22-21(31-23(35-22)15-5-7-16(8-6-15)26(27,28)29)11-12-34-17-9-10-20-18(13-17)19(14-30-20)25(2,3)24(32)33;1-2-22-21(27-24(31-22)17-5-3-4-6-19(17)25)11-12-30-16-8-9-20-18(13-16)15(14-26-20)7-10-23(28)29/h5-10,13-14,30H,4,11-12H2,1-3H3,(H,32,33);3-6,8-9,13-14,26H,2,7,10-12H2,1H3,(H,28,29)
InChIKeyZWHZMKRNIGCJJS-UHFFFAOYSA-N
MW941.47 g/mol
LogP12.53
Rot. Bonds17

About 3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]propanoic acid;2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1H-indol-3-yl]-2-methylpropanoic acid

3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]propanoic acid;2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1H-indol-3-yl]-2-methylpropanoic acid (PubChem CID 87958237) has the molecular formula C50H48ClF3N4O7S and a molecular weight of 941.47 g/mol. Its IUPAC name is 3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]propanoic acid;2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1H-indol-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]propanoic acid;2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1H-indol-3-yl]-2-methylpropanoic acid
PubChem CID87958237
Molecular FormulaC50H48ClF3N4O7S
Molecular Weight941.47 g/mol
Exact Mass940.29
IUPAC Name3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]propanoic acid;2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1H-indol-3-yl]-2-methylpropanoic acid
SMILESCCc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc2[nH]cc(C(C)(C)C(=O)O)c2c1.CCc1sc(-c2ccccc2Cl)nc1CCOc1ccc2[nH]cc(CCC(=O)O)c2c1
InChIInChI=1S/C26H25F3N2O4.C24H23ClN2O3S/c1-4-22-21(31-23(35-22)15-5-7-16(8-6-15)26(27,28)29)11-12-34-17-9-10-20-18(13-17)19(14-30-20)25(2,3)24(32)33;1-2-22-21(27-24(31-22)17-5-3-4-6-19(17)25)11-12-30-16-8-9-20-18(13-16)15(14-26-20)7-10-23(28)29/h5-10,13-14,30H,4,11-12H2,1-3H3,(H,32,33);3-6,8-9,13-14,26H,2,7,10-12H2,1H3,(H,28,29)
InChIKeyZWHZMKRNIGCJJS-UHFFFAOYSA-N
XLogP12.53
TPSA163.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.47
LogP ≤ 512.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]propanoic acid;2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1H-indol-3-yl]-2-methylpropanoic 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-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]propanoic acid;2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1H-indol-3-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]propanoic acid;2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1H-indol-3-yl]-2-methylpropanoic acid (CID 87958237) is 3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]propanoic acid;2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1H-indol-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]propanoic acid;2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1H-indol-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]propanoic acid;2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1H-indol-3-yl]-2-methylpropanoic acid is CCc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc2[nH]cc(C(C)(C)C(=O)O)c2c1.CCc1sc(-c2ccccc2Cl)nc1CCOc1ccc2[nH]cc(CCC(=O)O)c2c1.
What is the InChIKey of 3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]propanoic acid;2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1H-indol-3-yl]-2-methylpropanoic acid?
The InChIKey is ZWHZMKRNIGCJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4.C24H23ClN2O3S/c1-4-22-21(31-23(35-22)15-5-7-16(8-6-15)26(27,28)29)11-12-34-17-9-10-20-18(13-17)19(14-30-20)25(2,3)24(32)33;1-2-22-21(27-24(31-22)17-5-3-4-6-19(17)25)11-12-30-16-8-9-20-18(13-16)15(14-26-20)7-10-23(28)29/h5-10,13-14,30H,4,11-12H2,1-3H3,(H,32,33);3-6,8-9,13-14,26H,2,7,10-12H2,1H3,(H,28,29).
What are the key properties of 3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]propanoic acid;2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1H-indol-3-yl]-2-methylpropanoic acid?
3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]propanoic acid;2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1H-indol-3-yl]-2-methylpropanoic acid has a molecular weight of 941.47 g/mol, XLogP of 12.53, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]propanoic acid;2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1H-indol-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 87958237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).