1-[6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone

C18H11BrCl2F3NO — CID 118648678

IUPAC1-[6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1c(CCc2cc(Cl)cc(Cl)c2)[nH]c2cc(Br)ccc12)C(F)(F)F
InChIInChI=1S/C18H11BrCl2F3NO/c19-10-2-3-13-15(7-10)25-14(16(13)17(26)18(22,23)24)4-1-9-5-11(20)8-12(21)6-9/h2-3,5-8,25H,1,4H2
InChIKeyHYUZNLBVYHOHQE-UHFFFAOYSA-N
MW465.10 g/mol
LogP6.77
Rot. Bonds4

About 1-[6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone

1-[6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 118648678) has the molecular formula C18H11BrCl2F3NO and a molecular weight of 465.10 g/mol. Its IUPAC name is 1-[6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID118648678
Molecular FormulaC18H11BrCl2F3NO
Molecular Weight465.10 g/mol
Exact Mass462.94
IUPAC Name1-[6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1c(CCc2cc(Cl)cc(Cl)c2)[nH]c2cc(Br)ccc12)C(F)(F)F
InChIInChI=1S/C18H11BrCl2F3NO/c19-10-2-3-13-15(7-10)25-14(16(13)17(26)18(22,23)24)4-1-9-5-11(20)8-12(21)6-9/h2-3,5-8,25H,1,4H2
InChIKeyHYUZNLBVYHOHQE-UHFFFAOYSA-N
XLogP6.77
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.10
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone (CID 118648678) is 1-[6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone is O=C(c1c(CCc2cc(Cl)cc(Cl)c2)[nH]c2cc(Br)ccc12)C(F)(F)F.
What is the InChIKey of 1-[6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is HYUZNLBVYHOHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrCl2F3NO/c19-10-2-3-13-15(7-10)25-14(16(13)17(26)18(22,23)24)4-1-9-5-11(20)8-12(21)6-9/h2-3,5-8,25H,1,4H2.
What are the key properties of 1-[6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone?
1-[6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 465.10 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 118648678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).