2-[(E)-1-[3-[[1-(4-chlorophenyl)-2-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid

C32H32ClF2N3O6 — CID 172625711

About 2-[(E)-1-[3-[[1-(4-chlorophenyl)-2-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid

2-[(E)-1-[3-[[1-(4-chlorophenyl)-2-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid (PubChem CID 172625711) has the molecular formula C32H32ClF2N3O6 and a molecular weight of 628.07 g/mol. Its IUPAC name is 2-[(E)-1-[3-[[1-(4-chlorophenyl)-2-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(E)-1-[3-[[1-(4-chlorophenyl)-2-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid
• PubChem CID: 172625711
• Molecular Formula: C32H32ClF2N3O6
• Molecular Weight: 628.07 g/mol
• Exact Mass: 627.19
• IUPAC Name: 2-[(E)-1-[3-[[1-(4-chlorophenyl)-2-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid
• SMILES: COc1cc(NC(C(=O)N2CC3(CC3)c3ccc(OC(F)F)cc32)c2ccc(Cl)cc2)cc(/C(C)=N/OC(C)(C)C(=O)O)c1
• InChI: InChI=1S/C32H32ClF2N3O6/c1-18(37-44-31(2,3)29(40)41)20-13-22(15-24(14-20)42-4)36-27(19-5-7-21(33)8-6-19)28(39)38-17-32(11-12-32)25-10-9-23(16-26(25)38)43-30(34)35/h5-10,13-16,27,30,36H,11-12,17H2,1-4H3,(H,40,41)/b37-18+
• InChIKey: MRLFJTQSFVQPPV-RQRWGXNHSA-N
• XLogP: 6.79
• TPSA: 109.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.07
LogP ≤ 5	6.79
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-(4-chlorophenyl)-2-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(E)-1-[3-[[1-(4-chlorophenyl)-2-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid (CID 172625711) is 2-[(E)-1-[3-[[1-(4-chlorophenyl)-2-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid.

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

The canonical SMILES for 2-[(E)-1-[3-[[1-(4-chlorophenyl)-2-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid is COc1cc(NC(C(=O)N2CC3(CC3)c3ccc(OC(F)F)cc32)c2ccc(Cl)cc2)cc(/C(C)=N/OC(C)(C)C(=O)O)c1.

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

The InChIKey is MRLFJTQSFVQPPV-RQRWGXNHSA-N. The full InChI is InChI=1S/C32H32ClF2N3O6/c1-18(37-44-31(2,3)29(40)41)20-13-22(15-24(14-20)42-4)36-27(19-5-7-21(33)8-6-19)28(39)38-17-32(11-12-32)25-10-9-23(16-26(25)38)43-30(34)35/h5-10,13-16,27,30,36H,11-12,17H2,1-4H3,(H,40,41)/b37-18+.

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

2-[(E)-1-[3-[[1-(4-chlorophenyl)-2-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid has a molecular weight of 628.07 g/mol, XLogP of 6.79, 11 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-(4-chlorophenyl)-2-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 172625711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).