1-[5-bromo-1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone

C18H12BrClF3NO2 — CID 4637020

IUPAC1-[5-bromo-1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCOc2ccc(Cl)cc2)c2ccc(Br)cc12)C(F)(F)F
InChIInChI=1S/C18H12BrClF3NO2/c19-11-1-6-16-14(9-11)15(17(25)18(21,22)23)10-24(16)7-8-26-13-4-2-12(20)3-5-13/h1-6,9-10H,7-8H2
InChIKeyHYJHWBUVHNPGJK-UHFFFAOYSA-N
MW446.65 g/mol
LogP5.88
Rot. Bonds5

About 1-[5-bromo-1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone

1-[5-bromo-1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 4637020) has the molecular formula C18H12BrClF3NO2 and a molecular weight of 446.65 g/mol. Its IUPAC name is 1-[5-bromo-1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-bromo-1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID4637020
Molecular FormulaC18H12BrClF3NO2
Molecular Weight446.65 g/mol
Exact Mass444.97
IUPAC Name1-[5-bromo-1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCOc2ccc(Cl)cc2)c2ccc(Br)cc12)C(F)(F)F
InChIInChI=1S/C18H12BrClF3NO2/c19-11-1-6-16-14(9-11)15(17(25)18(21,22)23)10-24(16)7-8-26-13-4-2-12(20)3-5-13/h1-6,9-10H,7-8H2
InChIKeyHYJHWBUVHNPGJK-UHFFFAOYSA-N
XLogP5.88
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.65
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-{1-[2-(4-Fluoro-phenoxy)-ethyl]-1H-indol-3-yl}-ethanone
CID 1088558
1-(2-Phenoxyethyl)-1H-indole-3-carbaldehyde
CID 775562
1-[3-(4-chlorophenoxy)propyl]-1H-indole-3-carbaldehyde
CID 2219737
{1-[2-(4-chlorophenoxy)ethyl]-1H-indol-3-yl}(cyclohexyl)methanone
CID 3463361
1-[2-(2-fluorophenoxy)ethyl]-1H-indole-3-carbaldehyde
CID 675069
1-[2-(4-fluorophenoxy)ethyl]-1H-indole-3-carbaldehyde
CID 820163
cyclohexyl{1-[2-(2-fluorophenoxy)ethyl]-1H-indol-3-yl}methanone
CID 3463363
US11053226, Example 152
CID 146630708
[5-Bromo-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-methoxyphenyl)methanone
CID 11744106
1-{5-bromo-1-[2-(2-fluorophenoxy)ethyl]-1H-indol-3-yl}-2,2,2-trifluoroethanone
CID 15999845
1-{5-bromo-1-[2-(4-fluorophenoxy)ethyl]-1H-indol-3-yl}-2,2,2-trifluoroethanone
CID 16003736
1-{5-bromo-1-[2-(2-methoxyphenoxy)ethyl]-1H-indol-3-yl}-2,2,2-trifluoroethanone
CID 24214409

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-bromo-1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone (CID 4637020) is 1-[5-bromo-1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-bromo-1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-bromo-1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone is O=C(c1cn(CCOc2ccc(Cl)cc2)c2ccc(Br)cc12)C(F)(F)F.
What is the InChIKey of 1-[5-bromo-1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is HYJHWBUVHNPGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClF3NO2/c19-11-1-6-16-14(9-11)15(17(25)18(21,22)23)10-24(16)7-8-26-13-4-2-12(20)3-5-13/h1-6,9-10H,7-8H2.
What are the key properties of 1-[5-bromo-1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone?
1-[5-bromo-1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 446.65 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 4637020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).