2-[5-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]indol-1-yl]acetic acid;2-[5-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid

C48H42F6N4O7S — CID 87963358

IUPAC2-[5-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]indol-1-yl]acetic acid;2-[5-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
SMILESCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(ccn2CC(=O)O)c1.CCc1nc(-c2ccc(C(F)(F)F)cc2)oc1C(C)Oc1ccc2c(ccn2CC(=O)O)c1
InChIInChI=1S/C24H21F3N2O4.C24H21F3N2O3S/c1-3-19-22(33-23(28-19)15-4-6-17(7-5-15)24(25,26)27)14(2)32-18-8-9-20-16(12-18)10-11-29(20)13-21(30)31;1-2-3-19-21(33-23(28-19)15-4-6-17(7-5-15)24(25,26)27)14-32-18-8-9-20-16(12-18)10-11-29(20)13-22(30)31/h4-12,14H,3,13H2,1-2H3,(H,30,31);4-12H,2-3,13-14H2,1H3,(H,30,31)
InChIKeyCYMMWXFKAQEXOQ-UHFFFAOYSA-N
MW932.94 g/mol
LogP12.50
Rot. Bonds15

About 2-[5-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]indol-1-yl]acetic acid;2-[5-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid

2-[5-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]indol-1-yl]acetic acid;2-[5-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid (PubChem CID 87963358) has the molecular formula C48H42F6N4O7S and a molecular weight of 932.94 g/mol. Its IUPAC name is 2-[5-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]indol-1-yl]acetic acid;2-[5-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]indol-1-yl]acetic acid;2-[5-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
PubChem CID87963358
Molecular FormulaC48H42F6N4O7S
Molecular Weight932.94 g/mol
Exact Mass932.27
IUPAC Name2-[5-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]indol-1-yl]acetic acid;2-[5-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
SMILESCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(ccn2CC(=O)O)c1.CCc1nc(-c2ccc(C(F)(F)F)cc2)oc1C(C)Oc1ccc2c(ccn2CC(=O)O)c1
InChIInChI=1S/C24H21F3N2O4.C24H21F3N2O3S/c1-3-19-22(33-23(28-19)15-4-6-17(7-5-15)24(25,26)27)14(2)32-18-8-9-20-16(12-18)10-11-29(20)13-21(30)31;1-2-3-19-21(33-23(28-19)15-4-6-17(7-5-15)24(25,26)27)14-32-18-8-9-20-16(12-18)10-11-29(20)13-22(30)31/h4-12,14H,3,13H2,1-2H3,(H,30,31);4-12H,2-3,13-14H2,1H3,(H,30,31)
InChIKeyCYMMWXFKAQEXOQ-UHFFFAOYSA-N
XLogP12.50
TPSA141.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.94
LogP ≤ 512.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]indol-1-yl]acetic acid;2-[5-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid with MolForge

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Related Compounds

2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic Acid
CID 11224567
2-Methyl-2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid
CID 11248120
2-[5-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]acetic Acid
CID 11270717
2-[5-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]indol-1-yl]acetic Acid
CID 11442503
2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-5-yl]oxyacetic Acid
CID 11711660
2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]acetic Acid
CID 11774743
2-[5-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]acetic acid
CID 19603819
Methyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]indol-3-yl]acetate
CID 57044106
(2R)-2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid
CID 58677219
2-[7-Methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]acetic acid
CID 60033569
2-[3-Methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]acetic acid
CID 60033625
2-[5-[[2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazol-5-yl]methoxy]indol-1-yl]acetic acid
CID 60033702

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]indol-1-yl]acetic acid;2-[5-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]indol-1-yl]acetic acid;2-[5-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid (CID 87963358) is 2-[5-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]indol-1-yl]acetic acid;2-[5-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]indol-1-yl]acetic acid;2-[5-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]indol-1-yl]acetic acid;2-[5-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid is CCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(ccn2CC(=O)O)c1.CCc1nc(-c2ccc(C(F)(F)F)cc2)oc1C(C)Oc1ccc2c(ccn2CC(=O)O)c1.
What is the InChIKey of 2-[5-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]indol-1-yl]acetic acid;2-[5-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
The InChIKey is CYMMWXFKAQEXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O4.C24H21F3N2O3S/c1-3-19-22(33-23(28-19)15-4-6-17(7-5-15)24(25,26)27)14(2)32-18-8-9-20-16(12-18)10-11-29(20)13-21(30)31;1-2-3-19-21(33-23(28-19)15-4-6-17(7-5-15)24(25,26)27)14-32-18-8-9-20-16(12-18)10-11-29(20)13-22(30)31/h4-12,14H,3,13H2,1-2H3,(H,30,31);4-12H,2-3,13-14H2,1H3,(H,30,31).
What are the key properties of 2-[5-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]indol-1-yl]acetic acid;2-[5-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
2-[5-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]indol-1-yl]acetic acid;2-[5-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid has a molecular weight of 932.94 g/mol, XLogP of 12.50, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]indol-1-yl]acetic acid;2-[5-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 87963358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).