2-[[1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]indol-3-yl]methylideneamino]oxyacetic acid

C27H20F6N2O4 — CID 76545275

About 2-[[1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]indol-3-yl]methylideneamino]oxyacetic acid

2-[[1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]indol-3-yl]methylideneamino]oxyacetic acid (PubChem CID 76545275) has the molecular formula C27H20F6N2O4 and a molecular weight of 550.46 g/mol. Its IUPAC name is 2-[[1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]indol-3-yl]methylideneamino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[[1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]indol-3-yl]methylideneamino]oxyacetic acid
• PubChem CID: 76545275
• Molecular Formula: C27H20F6N2O4
• Molecular Weight: 550.46 g/mol
• Exact Mass: 550.13
• IUPAC Name: 2-[[1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]indol-3-yl]methylideneamino]oxyacetic acid
• SMILES: O=C(O)CON=Cc1cn(Cc2ccccc2)c2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12
• InChI: InChI=1S/C27H20F6N2O4/c28-26(29,30)20-8-18(9-21(10-20)27(31,32)33)15-38-22-6-7-24-23(11-22)19(12-34-39-16-25(36)37)14-35(24)13-17-4-2-1-3-5-17/h1-12,14H,13,15-16H2,(H,36,37)
• InChIKey: UVWIAUDUHBBTTF-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 73.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.46
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]indol-3-yl]methylideneamino]oxyacetic acid?

The IUPAC name of 2-[[1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]indol-3-yl]methylideneamino]oxyacetic acid (CID 76545275) is 2-[[1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]indol-3-yl]methylideneamino]oxyacetic acid.

What is the SMILES notation for 2-[[1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]indol-3-yl]methylideneamino]oxyacetic acid?

The canonical SMILES for 2-[[1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]indol-3-yl]methylideneamino]oxyacetic acid is O=C(O)CON=Cc1cn(Cc2ccccc2)c2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12.

What is the InChIKey of 2-[[1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]indol-3-yl]methylideneamino]oxyacetic acid?

The InChIKey is UVWIAUDUHBBTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2O4/c28-26(29,30)20-8-18(9-21(10-20)27(31,32)33)15-38-22-6-7-24-23(11-22)19(12-34-39-16-25(36)37)14-35(24)13-17-4-2-1-3-5-17/h1-12,14H,13,15-16H2,(H,36,37).

What are the key properties of 2-[[1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]indol-3-yl]methylideneamino]oxyacetic acid?

2-[[1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]indol-3-yl]methylideneamino]oxyacetic acid has a molecular weight of 550.46 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]indol-3-yl]methylideneamino]oxyacetic acid is sourced from PubChem (CID 76545275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).