2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-5-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]acetic acid
C88H68F12N8O12 — CID 158889311
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-5-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2c(CC(=O)O)cccc21.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2cc(CC(=O)O)ccc21.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2ccc(CC(=O)O)cc21.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2cccc(CC(=O)O)c21
InChIInChI=1S/4C22H17F3N2O3/c1-13-19(30-21(26-13)15-3-5-17(6-4-15)22(23,24)25)12-27-9-8-16-10-14(11-20(28)29)2-7-18(16)27;1-13-19(30-21(26-13)16-4-6-17(7-5-16)22(23,24)25)12-27-9-8-15-3-2-14(10-18(15)27)11-20(28)29;1-13-19(30-21(26-13)14-5-7-16(8-6-14)22(23,24)25)12-27-10-9-17-15(11-20(28)29)3-2-4-18(17)27;1-13-18(30-21(26-13)15-5-7-17(8-6-15)22(23,24)25)12-27-10-9-14-3-2-4-16(20(14)27)11-19(28)29/h4*2-10H,11-12H2,1H3,(H,28,29)
InChIKeyJEAGJUKMCQGTMN-UHFFFAOYSA-N
MW1657.53 g/mol
LogP21.20
Rot. Bonds20
About 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-5-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]acetic acid
2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-5-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]acetic acid (PubChem CID 158889311) has the molecular formula C88H68F12N8O12 and a molecular weight of 1657.53 g/mol. Its IUPAC name is 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-5-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-5-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]acetic acid |
|---|---|
| PubChem CID | 158889311 |
| Molecular Formula | C88H68F12N8O12 |
| Molecular Weight | 1657.53 g/mol |
| Exact Mass | 1656.48 |
| IUPAC Name | 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-5-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]acetic acid |
| SMILES | Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2c(CC(=O)O)cccc21.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2cc(CC(=O)O)ccc21.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2ccc(CC(=O)O)cc21.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2cccc(CC(=O)O)c21 |
| InChI | InChI=1S/4C22H17F3N2O3/c1-13-19(30-21(26-13)15-3-5-17(6-4-15)22(23,24)25)12-27-9-8-16-10-14(11-20(28)29)2-7-18(16)27;1-13-19(30-21(26-13)16-4-6-17(7-5-16)22(23,24)25)12-27-9-8-15-3-2-14(10-18(15)27)11-20(28)29;1-13-19(30-21(26-13)14-5-7-16(8-6-14)22(23,24)25)12-27-10-9-17-15(11-20(28)29)3-2-4-18(17)27;1-13-18(30-21(26-13)15-5-7-17(8-6-15)22(23,24)25)12-27-10-9-14-3-2-4-16(20(14)27)11-19(28)29/h4*2-10H,11-12H2,1H3,(H,28,29) |
| InChIKey | JEAGJUKMCQGTMN-UHFFFAOYSA-N |
| XLogP | 21.20 |
| TPSA | 273.04 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 120 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1657.53 |
| LogP ≤ 5 | 21.20 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 16 |
Frequently Asked Questions
What is the IUPAC name of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-5-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]acetic acid?
The IUPAC name of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-5-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]acetic acid (CID 158889311) is 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-5-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-5-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-5-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2c(CC(=O)O)cccc21.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2cc(CC(=O)O)ccc21.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2ccc(CC(=O)O)cc21.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2cccc(CC(=O)O)c21.
What is the InChIKey of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-5-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]acetic acid?
The InChIKey is JEAGJUKMCQGTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C22H17F3N2O3/c1-13-19(30-21(26-13)15-3-5-17(6-4-15)22(23,24)25)12-27-9-8-16-10-14(11-20(28)29)2-7-18(16)27;1-13-19(30-21(26-13)16-4-6-17(7-5-16)22(23,24)25)12-27-9-8-15-3-2-14(10-18(15)27)11-20(28)29;1-13-19(30-21(26-13)14-5-7-16(8-6-14)22(23,24)25)12-27-10-9-17-15(11-20(28)29)3-2-4-18(17)27;1-13-18(30-21(26-13)15-5-7-17(8-6-15)22(23,24)25)12-27-10-9-14-3-2-4-16(20(14)27)11-19(28)29/h4*2-10H,11-12H2,1H3,(H,28,29).
What are the key properties of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-5-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]acetic acid?
2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-5-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]acetic acid has a molecular weight of 1657.53 g/mol, XLogP of 21.20, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-5-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]acetic acid is sourced from PubChem (CID 158889311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158889311 — identifiers, structure, computed properties (public domain)
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