2-bromo-2-(5-chloro-2-pyridinyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone

C18H13BrClF3N2O2 — CID 172625905

IUPAC2-bromo-2-(5-chloro-2-pyridinyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
SMILESO=C(C(Br)c1ccc(Cl)cn1)N1CC2(CC2)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C18H13BrClF3N2O2/c19-15(13-4-1-10(20)8-24-13)16(26)25-9-17(5-6-17)12-3-2-11(7-14(12)25)27-18(21,22)23/h1-4,7-8,15H,5-6,9H2
InChIKeyJEKGVXOELIHNSM-UHFFFAOYSA-N
MW461.67 g/mol
LogP5.15
Rot. Bonds3

About 2-bromo-2-(5-chloro-2-pyridinyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone

2-bromo-2-(5-chloro-2-pyridinyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone (PubChem CID 172625905) has the molecular formula C18H13BrClF3N2O2 and a molecular weight of 461.67 g/mol. Its IUPAC name is 2-bromo-2-(5-chloro-2-pyridinyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone.

Molecular Properties

Compound Name2-bromo-2-(5-chloro-2-pyridinyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
PubChem CID172625905
Molecular FormulaC18H13BrClF3N2O2
Molecular Weight461.67 g/mol
Exact Mass459.98
IUPAC Name2-bromo-2-(5-chloro-2-pyridinyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
SMILESO=C(C(Br)c1ccc(Cl)cn1)N1CC2(CC2)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C18H13BrClF3N2O2/c19-15(13-4-1-10(20)8-24-13)16(26)25-9-17(5-6-17)12-3-2-11(7-14(12)25)27-18(21,22)23/h1-4,7-8,15H,5-6,9H2
InChIKeyJEKGVXOELIHNSM-UHFFFAOYSA-N
XLogP5.15
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
CID 172625768
4-[1-amino-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]benzonitrile
CID 172625809
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-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
CID 178030517
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-[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
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-[(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
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-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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(5-chloro-2-pyridinyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?
The IUPAC name of 2-bromo-2-(5-chloro-2-pyridinyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone (CID 172625905) is 2-bromo-2-(5-chloro-2-pyridinyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone.
What is the SMILES notation for 2-bromo-2-(5-chloro-2-pyridinyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?
The canonical SMILES for 2-bromo-2-(5-chloro-2-pyridinyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone is O=C(C(Br)c1ccc(Cl)cn1)N1CC2(CC2)c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 2-bromo-2-(5-chloro-2-pyridinyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?
The InChIKey is JEKGVXOELIHNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClF3N2O2/c19-15(13-4-1-10(20)8-24-13)16(26)25-9-17(5-6-17)12-3-2-11(7-14(12)25)27-18(21,22)23/h1-4,7-8,15H,5-6,9H2.
What are the key properties of 2-bromo-2-(5-chloro-2-pyridinyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?
2-bromo-2-(5-chloro-2-pyridinyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone has a molecular weight of 461.67 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(5-chloro-2-pyridinyl)-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone is sourced from PubChem (CID 172625905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).