2-[1-[2-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid

C25H25F3N2O5 — CID 11202649

About 2-[1-[2-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid

2-[1-[2-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid (PubChem CID 11202649) has the molecular formula C25H25F3N2O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is 2-[1-[2-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid
• PubChem CID: 11202649
• Molecular Formula: C25H25F3N2O5
• Molecular Weight: 490.48 g/mol
• Exact Mass: 490.17
• IUPAC Name: 2-[1-[2-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid
• SMILES: CCCc1c(OCC(C)Cn2ccc3cc(OCC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
• InChI: InChI=1S/C25H25F3N2O5/c1-3-4-18-21(8-6-19-23(18)35-29-24(19)25(26,27)28)34-13-15(2)12-30-10-9-16-11-17(5-7-20(16)30)33-14-22(31)32/h5-11,15H,3-4,12-14H2,1-2H3,(H,31,32)
• InChIKey: VLCNKSQZXNWOFZ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.48
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid?

The IUPAC name of 2-[1-[2-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid (CID 11202649) is 2-[1-[2-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid.

What is the SMILES notation for 2-[1-[2-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid?

The canonical SMILES for 2-[1-[2-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid is CCCc1c(OCC(C)Cn2ccc3cc(OCC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12.

What is the InChIKey of 2-[1-[2-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid?

The InChIKey is VLCNKSQZXNWOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O5/c1-3-4-18-21(8-6-19-23(18)35-29-24(19)25(26,27)28)34-13-15(2)12-30-10-9-16-11-17(5-7-20(16)30)33-14-22(31)32/h5-11,15H,3-4,12-14H2,1-2H3,(H,31,32).

What are the key properties of 2-[1-[2-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid?

2-[1-[2-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid has a molecular weight of 490.48 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid is sourced from PubChem (CID 11202649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).