2-amino-2-(2-chloro-4-methylphenyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone;2-[(E)-(3-methoxyphenyl)methylideneamino]oxy-2-methylpropanoic acid

C32H33ClF3N3O6 — CID 172625754

IUPAC2-amino-2-(2-chloro-4-methylphenyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone;2-[(E)-(3-methoxyphenyl)methylideneamino]oxy-2-methylpropanoic acid
SMILESCOc1cccc(/C=N/OC(C)(C)C(=O)O)c1.Cc1ccc(C(N)C(=O)N2CC3(CC3)c3ccc(OC(F)(F)F)cc32)c(Cl)c1
InChIInChI=1S/C20H18ClF3N2O2.C12H15NO4/c1-11-2-4-13(15(21)8-11)17(25)18(27)26-10-19(6-7-19)14-5-3-12(9-16(14)26)28-20(22,23)24;1-12(2,11(14)15)17-13-8-9-5-4-6-10(7-9)16-3/h2-5,8-9,17H,6-7,10,25H2,1H3;4-8H,1-3H3,(H,14,15)/b;13-8+
InChIKeySOUXXDWDVICWJG-XNIZUVCQSA-N
MW648.08 g/mol
LogP6.53
Rot. Bonds8

About 2-amino-2-(2-chloro-4-methylphenyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone;2-[(E)-(3-methoxyphenyl)methylideneamino]oxy-2-methylpropanoic acid

2-amino-2-(2-chloro-4-methylphenyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone;2-[(E)-(3-methoxyphenyl)methylideneamino]oxy-2-methylpropanoic acid (PubChem CID 172625754) has the molecular formula C32H33ClF3N3O6 and a molecular weight of 648.08 g/mol. Its IUPAC name is 2-amino-2-(2-chloro-4-methylphenyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone;2-[(E)-(3-methoxyphenyl)methylideneamino]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-amino-2-(2-chloro-4-methylphenyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone;2-[(E)-(3-methoxyphenyl)methylideneamino]oxy-2-methylpropanoic acid
PubChem CID172625754
Molecular FormulaC32H33ClF3N3O6
Molecular Weight648.08 g/mol
Exact Mass647.20
IUPAC Name2-amino-2-(2-chloro-4-methylphenyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone;2-[(E)-(3-methoxyphenyl)methylideneamino]oxy-2-methylpropanoic acid
SMILESCOc1cccc(/C=N/OC(C)(C)C(=O)O)c1.Cc1ccc(C(N)C(=O)N2CC3(CC3)c3ccc(OC(F)(F)F)cc32)c(Cl)c1
InChIInChI=1S/C20H18ClF3N2O2.C12H15NO4/c1-11-2-4-13(15(21)8-11)17(25)18(27)26-10-19(6-7-19)14-5-3-12(9-16(14)26)28-20(22,23)24;1-12(2,11(14)15)17-13-8-9-5-4-6-10(7-9)16-3/h2-5,8-9,17H,6-7,10,25H2,1H3;4-8H,1-3H3,(H,14,15)/b;13-8+
InChIKeySOUXXDWDVICWJG-XNIZUVCQSA-N
XLogP6.53
TPSA123.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.08
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
4-[1-amino-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]benzonitrile
CID 172625809
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
2-(4-chlorophenyl)-2-[3-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
CID 178030517
2-(4-chloro-2-methoxyphenyl)-2-[3-(3-hydroxyprop-1-ynyl)-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
CID 178030524
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
2-[3-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanoylamino]acetic acid
CID 178030511
(2S)-4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]-2-methoxybutanoic acid
CID 178030504
3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanenitrile
CID 178030532
2-bromo-2-(5-chloro-2-pyridinyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
CID 172625905
2-[3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanoylamino]acetic acid
CID 178030515
2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methyl-N-methylsulfonylpropanamide
CID 178030576

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-chloro-4-methylphenyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone;2-[(E)-(3-methoxyphenyl)methylideneamino]oxy-2-methylpropanoic acid?
The IUPAC name of 2-amino-2-(2-chloro-4-methylphenyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone;2-[(E)-(3-methoxyphenyl)methylideneamino]oxy-2-methylpropanoic acid (CID 172625754) is 2-amino-2-(2-chloro-4-methylphenyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone;2-[(E)-(3-methoxyphenyl)methylideneamino]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-amino-2-(2-chloro-4-methylphenyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone;2-[(E)-(3-methoxyphenyl)methylideneamino]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-amino-2-(2-chloro-4-methylphenyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone;2-[(E)-(3-methoxyphenyl)methylideneamino]oxy-2-methylpropanoic acid is COc1cccc(/C=N/OC(C)(C)C(=O)O)c1.Cc1ccc(C(N)C(=O)N2CC3(CC3)c3ccc(OC(F)(F)F)cc32)c(Cl)c1.
What is the InChIKey of 2-amino-2-(2-chloro-4-methylphenyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone;2-[(E)-(3-methoxyphenyl)methylideneamino]oxy-2-methylpropanoic acid?
The InChIKey is SOUXXDWDVICWJG-XNIZUVCQSA-N. The full InChI is InChI=1S/C20H18ClF3N2O2.C12H15NO4/c1-11-2-4-13(15(21)8-11)17(25)18(27)26-10-19(6-7-19)14-5-3-12(9-16(14)26)28-20(22,23)24;1-12(2,11(14)15)17-13-8-9-5-4-6-10(7-9)16-3/h2-5,8-9,17H,6-7,10,25H2,1H3;4-8H,1-3H3,(H,14,15)/b;13-8+.
What are the key properties of 2-amino-2-(2-chloro-4-methylphenyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone;2-[(E)-(3-methoxyphenyl)methylideneamino]oxy-2-methylpropanoic acid?
2-amino-2-(2-chloro-4-methylphenyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone;2-[(E)-(3-methoxyphenyl)methylideneamino]oxy-2-methylpropanoic acid has a molecular weight of 648.08 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-chloro-4-methylphenyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone;2-[(E)-(3-methoxyphenyl)methylideneamino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 172625754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).