2-ethoxy-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-4-yl]propanoic acid

C25H23F3N2O4 — CID 10005008

About 2-ethoxy-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-4-yl]propanoic acid

2-ethoxy-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-4-yl]propanoic acid (PubChem CID 10005008) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is 2-ethoxy-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-4-yl]propanoic acid
• PubChem CID: 10005008
• Molecular Formula: C25H23F3N2O4
• Molecular Weight: 472.46 g/mol
• Exact Mass: 472.16
• IUPAC Name: 2-ethoxy-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-4-yl]propanoic acid
• SMILES: CCOC(Cc1cccc2c1ccn2Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)C(=O)O
• InChI: InChI=1S/C25H23F3N2O4/c1-3-33-22(24(31)32)13-17-5-4-6-21-19(17)11-12-30(21)14-20-15(2)34-23(29-20)16-7-9-18(10-8-16)25(26,27)28/h4-12,22H,3,13-14H2,1-2H3,(H,31,32)
• InChIKey: ZYAJHNYUGUKHND-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.46
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-4-yl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-4-yl]propanoic acid (CID 10005008) is 2-ethoxy-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-4-yl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-4-yl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-4-yl]propanoic acid is CCOC(Cc1cccc2c1ccn2Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-4-yl]propanoic acid?

The InChIKey is ZYAJHNYUGUKHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c1-3-33-22(24(31)32)13-17-5-4-6-21-19(17)11-12-30(21)14-20-15(2)34-23(29-20)16-7-9-18(10-8-16)25(26,27)28/h4-12,22H,3,13-14H2,1-2H3,(H,31,32).

What are the key properties of 2-ethoxy-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-4-yl]propanoic acid?

2-ethoxy-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-4-yl]propanoic acid has a molecular weight of 472.46 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-4-yl]propanoic acid is sourced from PubChem (CID 10005008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).