2-(4-chlorophenyl)-2-[3-[(E)-N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone

C32H33ClF3N3O5 — CID 172625864

About 2-(4-chlorophenyl)-2-[3-[(E)-N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone

2-(4-chlorophenyl)-2-[3-[(E)-N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone (PubChem CID 172625864) has the molecular formula C32H33ClF3N3O5 and a molecular weight of 632.08 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[3-[(E)-N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-2-[3-[(E)-N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
• PubChem CID: 172625864
• Molecular Formula: C32H33ClF3N3O5
• Molecular Weight: 632.08 g/mol
• Exact Mass: 631.21
• IUPAC Name: 2-(4-chlorophenyl)-2-[3-[(E)-N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
• SMILES: COc1cc(NC(C(=O)N2CC3(CC3)c3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(/C(C)=N/OC(C)(C)CO)c1
• InChI: InChI=1S/C32H33ClF3N3O5/c1-19(38-44-30(2,3)18-40)21-13-23(15-25(14-21)42-4)37-28(20-5-7-22(33)8-6-20)29(41)39-17-31(11-12-31)26-10-9-24(16-27(26)39)43-32(34,35)36/h5-10,13-16,28,37,40H,11-12,17-18H2,1-4H3/b38-19+
• InChIKey: ZIYXFMVIKIFMSH-OEPDXVHDSA-N
• XLogP: 6.99
• TPSA: 92.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.08
LogP ≤ 5	6.99
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-(4-chlorophenyl)-2-[3-[(E)-N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?

The IUPAC name of 2-(4-chlorophenyl)-2-[3-[(E)-N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone (CID 172625864) is 2-(4-chlorophenyl)-2-[3-[(E)-N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone.

What is the SMILES notation for 2-(4-chlorophenyl)-2-[3-[(E)-N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?

The canonical SMILES for 2-(4-chlorophenyl)-2-[3-[(E)-N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone is COc1cc(NC(C(=O)N2CC3(CC3)c3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(/C(C)=N/OC(C)(C)CO)c1.

What is the InChIKey of 2-(4-chlorophenyl)-2-[3-[(E)-N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?

The InChIKey is ZIYXFMVIKIFMSH-OEPDXVHDSA-N. The full InChI is InChI=1S/C32H33ClF3N3O5/c1-19(38-44-30(2,3)18-40)21-13-23(15-25(14-21)42-4)37-28(20-5-7-22(33)8-6-20)29(41)39-17-31(11-12-31)26-10-9-24(16-27(26)39)43-32(34,35)36/h5-10,13-16,28,37,40H,11-12,17-18H2,1-4H3/b38-19+.

What are the key properties of 2-(4-chlorophenyl)-2-[3-[(E)-N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?

2-(4-chlorophenyl)-2-[3-[(E)-N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone has a molecular weight of 632.08 g/mol, XLogP of 6.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-2-[3-[(E)-N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone is sourced from PubChem (CID 172625864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).