2-[(E)-1-[3-[[1-(2,4-dichlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid

C32H30Cl2F3N3O6 — CID 172625911

About 2-[(E)-1-[3-[[1-(2,4-dichlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid

2-[(E)-1-[3-[[1-(2,4-dichlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid (PubChem CID 172625911) has the molecular formula C32H30Cl2F3N3O6 and a molecular weight of 680.51 g/mol. Its IUPAC name is 2-[(E)-1-[3-[[1-(2,4-dichlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(E)-1-[3-[[1-(2,4-dichlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid
• PubChem CID: 172625911
• Molecular Formula: C32H30Cl2F3N3O6
• Molecular Weight: 680.51 g/mol
• Exact Mass: 679.15
• IUPAC Name: 2-[(E)-1-[3-[[1-(2,4-dichlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid
• SMILES: COc1cc(NC(C(=O)N2CC3(CC3)c3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2Cl)cc(/C(C)=N/OC(C)(C)C(=O)O)c1
• InChI: InChI=1S/C32H30Cl2F3N3O6/c1-17(39-46-30(2,3)29(42)43)18-11-20(14-22(12-18)44-4)38-27(23-7-5-19(33)13-25(23)34)28(41)40-16-31(9-10-31)24-8-6-21(15-26(24)40)45-32(35,36)37/h5-8,11-15,27,38H,9-10,16H2,1-4H3,(H,42,43)/b39-17+
• InChIKey: TVMZZVAJVPSXOE-HZTVMEOHSA-N
• XLogP: 7.74
• TPSA: 109.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.51
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(E)-1-[3-[[1-(2,4-dichlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(E)-1-[3-[[1-(2,4-dichlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid (CID 172625911) is 2-[(E)-1-[3-[[1-(2,4-dichlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[(E)-1-[3-[[1-(2,4-dichlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(E)-1-[3-[[1-(2,4-dichlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid is COc1cc(NC(C(=O)N2CC3(CC3)c3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2Cl)cc(/C(C)=N/OC(C)(C)C(=O)O)c1.

What is the InChIKey of 2-[(E)-1-[3-[[1-(2,4-dichlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid?

The InChIKey is TVMZZVAJVPSXOE-HZTVMEOHSA-N. The full InChI is InChI=1S/C32H30Cl2F3N3O6/c1-17(39-46-30(2,3)29(42)43)18-11-20(14-22(12-18)44-4)38-27(23-7-5-19(33)13-25(23)34)28(41)40-16-31(9-10-31)24-8-6-21(15-26(24)40)45-32(35,36)37/h5-8,11-15,27,38H,9-10,16H2,1-4H3,(H,42,43)/b39-17+.

What are the key properties of 2-[(E)-1-[3-[[1-(2,4-dichlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid?

2-[(E)-1-[3-[[1-(2,4-dichlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid has a molecular weight of 680.51 g/mol, XLogP of 7.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-1-[3-[[1-(2,4-dichlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 172625911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).