2-methyl-2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-6-yl]oxypropanoic acid

C25H23F3N2O3S — CID 11641656

About 2-methyl-2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-6-yl]oxypropanoic acid

2-methyl-2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-6-yl]oxypropanoic acid (PubChem CID 11641656) has the molecular formula C25H23F3N2O3S and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-methyl-2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-6-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-6-yl]oxypropanoic acid
• PubChem CID: 11641656
• Molecular Formula: C25H23F3N2O3S
• Molecular Weight: 488.53 g/mol
• Exact Mass: 488.14
• IUPAC Name: 2-methyl-2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-6-yl]oxypropanoic acid
• SMILES: Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCn1ccc2ccc(OC(C)(C)C(=O)O)cc21
• InChI: InChI=1S/C25H23F3N2O3S/c1-15-21(34-22(29-15)17-4-7-18(8-5-17)25(26,27)28)11-13-30-12-10-16-6-9-19(14-20(16)30)33-24(2,3)23(31)32/h4-10,12,14H,11,13H2,1-3H3,(H,31,32)
• InChIKey: UIHUKOYLWXQIDN-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.53
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-6-yl]oxypropanoic acid?

The IUPAC name of 2-methyl-2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-6-yl]oxypropanoic acid (CID 11641656) is 2-methyl-2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-6-yl]oxypropanoic acid.

What is the SMILES notation for 2-methyl-2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-6-yl]oxypropanoic acid?

The canonical SMILES for 2-methyl-2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-6-yl]oxypropanoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCn1ccc2ccc(OC(C)(C)C(=O)O)cc21.

What is the InChIKey of 2-methyl-2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-6-yl]oxypropanoic acid?

The InChIKey is UIHUKOYLWXQIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3S/c1-15-21(34-22(29-15)17-4-7-18(8-5-17)25(26,27)28)11-13-30-12-10-16-6-9-19(14-20(16)30)33-24(2,3)23(31)32/h4-10,12,14H,11,13H2,1-3H3,(H,31,32).

What are the key properties of 2-methyl-2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-6-yl]oxypropanoic acid?

2-methyl-2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-6-yl]oxypropanoic acid has a molecular weight of 488.53 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-6-yl]oxypropanoic acid is sourced from PubChem (CID 11641656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).