2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone

C19H14BrClF3NO — CID 172625768

IUPAC2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
SMILESO=C(C(Br)c1ccc(Cl)cc1)N1CC2(CC2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H14BrClF3NO/c20-16(11-1-4-13(21)5-2-11)17(26)25-10-18(7-8-18)14-6-3-12(9-15(14)25)19(22,23)24/h1-6,9,16H,7-8,10H2
InChIKeyHOXUTJQINJRYSI-UHFFFAOYSA-N
MW444.68 g/mol
LogP5.87
Rot. Bonds2

About 2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone

2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone (PubChem CID 172625768) has the molecular formula C19H14BrClF3NO and a molecular weight of 444.68 g/mol. Its IUPAC name is 2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone.

Molecular Properties

Compound Name2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
PubChem CID172625768
Molecular FormulaC19H14BrClF3NO
Molecular Weight444.68 g/mol
Exact Mass442.99
IUPAC Name2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
SMILESO=C(C(Br)c1ccc(Cl)cc1)N1CC2(CC2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H14BrClF3NO/c20-16(11-1-4-13(21)5-2-11)17(26)25-10-18(7-8-18)14-6-3-12(9-15(14)25)19(22,23)24/h1-6,9,16H,7-8,10H2
InChIKeyHOXUTJQINJRYSI-UHFFFAOYSA-N
XLogP5.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.68
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-2-(4-chlorophenyl)-1-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
CID 172625713
2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 131964335
2-bromo-2-(5-chloro-2-pyridinyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
CID 172625905
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
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
(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
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-[(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-bromo-2-(4-chlorophenyl)-1-[5-fluoro-6-(trifluoromethyl)indol-1-yl]ethanone
CID 175911015
[2,4-bis(trifluoromethyl)phenyl]-(4-chlorophenyl)methanol
CID 54576991
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-(2-hydroxyethoxy)-5-methoxyanilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 131964279

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?
The IUPAC name of 2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone (CID 172625768) is 2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone.
What is the SMILES notation for 2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?
The canonical SMILES for 2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone is O=C(C(Br)c1ccc(Cl)cc1)N1CC2(CC2)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?
The InChIKey is HOXUTJQINJRYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClF3NO/c20-16(11-1-4-13(21)5-2-11)17(26)25-10-18(7-8-18)14-6-3-12(9-15(14)25)19(22,23)24/h1-6,9,16H,7-8,10H2.
What are the key properties of 2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?
2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone has a molecular weight of 444.68 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone is sourced from PubChem (CID 172625768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).