3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-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 87958156

IUPAC3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-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)nc1CCOc1ccc2c(ccn2CCC(=O)O)c1
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;1-2-22-20(26-24(31-22)18-5-3-4-6-19(18)25)11-14-30-17-7-8-21-16(15-17)9-12-27(21)13-10-23(28)29/h5-10,13-14,30H,4,11-12H2,1-3H3,(H,32,33);3-9,12,15H,2,10-11,13-14H2,1H3,(H,28,29)
InChIKeyBMDVKTMYZQMKDS-UHFFFAOYSA-N
MW941.47 g/mol
LogP12.46
Rot. Bonds17

About 3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-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]indol-1-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 87958156) 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]indol-1-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]indol-1-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 CID87958156
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]indol-1-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)nc1CCOc1ccc2c(ccn2CCC(=O)O)c1
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;1-2-22-20(26-24(31-22)18-5-3-4-6-19(18)25)11-14-30-17-7-8-21-16(15-17)9-12-27(21)13-10-23(28)29/h5-10,13-14,30H,4,11-12H2,1-3H3,(H,32,33);3-9,12,15H,2,10-11,13-14H2,1H3,(H,28,29)
InChIKeyBMDVKTMYZQMKDS-UHFFFAOYSA-N
XLogP12.46
TPSA152.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.47
LogP ≤ 512.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-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]indol-1-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 87958156) is 3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-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]indol-1-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]indol-1-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)nc1CCOc1ccc2c(ccn2CCC(=O)O)c1.
What is the InChIKey of 3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-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 BMDVKTMYZQMKDS-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;1-2-22-20(26-24(31-22)18-5-3-4-6-19(18)25)11-14-30-17-7-8-21-16(15-17)9-12-27(21)13-10-23(28)29/h5-10,13-14,30H,4,11-12H2,1-3H3,(H,32,33);3-9,12,15H,2,10-11,13-14H2,1H3,(H,28,29).
What are the key properties of 3-[5-[2-[2-(2-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]ethoxy]indol-1-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]indol-1-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 12.46, 17 rotatable bonds, 3 hydrogen bond donors, and 9 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]indol-1-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 87958156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).