1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-2-carboxylic acid

C23H21F3N2O4 — CID 11775185

About 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-2-carboxylic acid

1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-2-carboxylic acid (PubChem CID 11775185) has the molecular formula C23H21F3N2O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-2-carboxylic acid
• PubChem CID: 11775185
• Molecular Formula: C23H21F3N2O4
• Molecular Weight: 446.43 g/mol
• Exact Mass: 446.15
• IUPAC Name: 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-2-carboxylic acid
• SMILES: CCCc1c(OCCCn2c(C(=O)O)cc3ccccc32)ccc2c(C(F)(F)F)noc12
• InChI: InChI=1S/C23H21F3N2O4/c1-2-6-15-19(10-9-16-20(15)32-27-21(16)23(24,25)26)31-12-5-11-28-17-8-4-3-7-14(17)13-18(28)22(29)30/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,29,30)
• InChIKey: UAGZCBWSSVCGLO-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.43
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-2-carboxylic acid (CID 11775185) is 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-2-carboxylic acid.

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

The canonical SMILES for 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-2-carboxylic acid is CCCc1c(OCCCn2c(C(=O)O)cc3ccccc32)ccc2c(C(F)(F)F)noc12.

What is the InChIKey of 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-2-carboxylic acid?

The InChIKey is UAGZCBWSSVCGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O4/c1-2-6-15-19(10-9-16-20(15)32-27-21(16)23(24,25)26)31-12-5-11-28-17-8-4-3-7-14(17)13-18(28)22(29)30/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,29,30).

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

1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-2-carboxylic acid has a molecular weight of 446.43 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-2-carboxylic acid is sourced from PubChem (CID 11775185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).