3,3,3-trifluoro-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-1-yl]methyl]-2-pyrrol-1-ylpropanoic acid

C28H24F3N3O4 — CID 59096879

About 3,3,3-trifluoro-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-1-yl]methyl]-2-pyrrol-1-ylpropanoic acid

3,3,3-trifluoro-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-1-yl]methyl]-2-pyrrol-1-ylpropanoic acid (PubChem CID 59096879) has the molecular formula C28H24F3N3O4 and a molecular weight of 523.51 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-1-yl]methyl]-2-pyrrol-1-ylpropanoic acid.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-1-yl]methyl]-2-pyrrol-1-ylpropanoic acid
• PubChem CID: 59096879
• Molecular Formula: C28H24F3N3O4
• Molecular Weight: 523.51 g/mol
• Exact Mass: 523.17
• IUPAC Name: 3,3,3-trifluoro-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-1-yl]methyl]-2-pyrrol-1-ylpropanoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1cccc2c1ccn2CC(C(=O)O)(n1cccc1)C(F)(F)F
• InChI: InChI=1S/C28H24F3N3O4/c1-19-22(32-25(38-19)20-8-3-2-4-9-20)13-17-37-24-11-7-10-23-21(24)12-16-33(23)18-27(26(35)36,28(29,30)31)34-14-5-6-15-34/h2-12,14-16H,13,17-18H2,1H3,(H,35,36)
• InChIKey: FHHDJRDLHVOPAI-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 82.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.51
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3,3,3-trifluoro-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-1-yl]methyl]-2-pyrrol-1-ylpropanoic acid (CID 59096879) is 3,3,3-trifluoro-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-1-yl]methyl]-2-pyrrol-1-ylpropanoic acid.

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

The canonical SMILES for 3,3,3-trifluoro-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-1-yl]methyl]-2-pyrrol-1-ylpropanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1cccc2c1ccn2CC(C(=O)O)(n1cccc1)C(F)(F)F.

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

The InChIKey is FHHDJRDLHVOPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O4/c1-19-22(32-25(38-19)20-8-3-2-4-9-20)13-17-37-24-11-7-10-23-21(24)12-16-33(23)18-27(26(35)36,28(29,30)31)34-14-5-6-15-34/h2-12,14-16H,13,17-18H2,1H3,(H,35,36).

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

3,3,3-trifluoro-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-1-yl]methyl]-2-pyrrol-1-ylpropanoic acid has a molecular weight of 523.51 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-1-yl]methyl]-2-pyrrol-1-ylpropanoic acid is sourced from PubChem (CID 59096879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).