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

C18H12BrF4NO2 — CID 15999845

IUPAC1-[5-bromo-1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCOc2ccccc2F)c2ccc(Br)cc12)C(F)(F)F
InChIInChI=1S/C18H12BrF4NO2/c19-11-5-6-15-12(9-11)13(17(25)18(21,22)23)10-24(15)7-8-26-16-4-2-1-3-14(16)20/h1-6,9-10H,7-8H2
InChIKeyOOQCQZZKAAYLEU-UHFFFAOYSA-N
MW430.20 g/mol
LogP5.37
Rot. Bonds5

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

1-[5-bromo-1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 15999845) has the molecular formula C18H12BrF4NO2 and a molecular weight of 430.20 g/mol. Its IUPAC name is 1-[5-bromo-1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-bromo-1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID15999845
Molecular FormulaC18H12BrF4NO2
Molecular Weight430.20 g/mol
Exact Mass429.00
IUPAC Name1-[5-bromo-1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCOc2ccccc2F)c2ccc(Br)cc12)C(F)(F)F
InChIInChI=1S/C18H12BrF4NO2/c19-11-5-6-15-12(9-11)13(17(25)18(21,22)23)10-24(15)7-8-26-16-4-2-1-3-14(16)20/h1-6,9-10H,7-8H2
InChIKeyOOQCQZZKAAYLEU-UHFFFAOYSA-N
XLogP5.37
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.20
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-bromo-1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone (CID 15999845) is 1-[5-bromo-1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-bromo-1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-bromo-1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone is O=C(c1cn(CCOc2ccccc2F)c2ccc(Br)cc12)C(F)(F)F.
What is the InChIKey of 1-[5-bromo-1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is OOQCQZZKAAYLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF4NO2/c19-11-5-6-15-12(9-11)13(17(25)18(21,22)23)10-24(15)7-8-26-16-4-2-1-3-14(16)20/h1-6,9-10H,7-8H2.
What are the key properties of 1-[5-bromo-1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone?
1-[5-bromo-1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 430.20 g/mol, XLogP of 5.37, 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-(2-fluorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 15999845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).