1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-fluoro-1H-indol-3-yl]-2,2,2-trifluoroethanone

C18H9BrClF4NO — CID 118657860

IUPAC1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-fluoro-1H-indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1c(/C=C/c2ccc(Cl)cc2)[nH]c2cc(Br)c(F)cc12)C(F)(F)F
InChIInChI=1S/C18H9BrClF4NO/c19-12-8-15-11(7-13(12)21)16(17(26)18(22,23)24)14(25-15)6-3-9-1-4-10(20)5-2-9/h1-8,25H/b6-3+
InChIKeyOOBXJMLRHZGLQD-ZZXKWVIFSA-N
MW446.63 g/mol
LogP6.64
Rot. Bonds3

About 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-fluoro-1H-indol-3-yl]-2,2,2-trifluoroethanone

1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-fluoro-1H-indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 118657860) has the molecular formula C18H9BrClF4NO and a molecular weight of 446.63 g/mol. Its IUPAC name is 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-fluoro-1H-indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-fluoro-1H-indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID118657860
Molecular FormulaC18H9BrClF4NO
Molecular Weight446.63 g/mol
Exact Mass444.95
IUPAC Name1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-fluoro-1H-indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1c(/C=C/c2ccc(Cl)cc2)[nH]c2cc(Br)c(F)cc12)C(F)(F)F
InChIInChI=1S/C18H9BrClF4NO/c19-12-8-15-11(7-13(12)21)16(17(26)18(22,23)24)14(25-15)6-3-9-1-4-10(20)5-2-9/h1-8,25H/b6-3+
InChIKeyOOBXJMLRHZGLQD-ZZXKWVIFSA-N
XLogP6.64
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-chlorophenyl)-1-(2-methyl-1H-indol-3-yl)-2-propen-1-one
CID 5755870
2-(4-chlorophenyl)-1H-indole-3-carbaldehyde
CID 2797336
(Z)-3-(2-chlorophenyl)-1-(2-methyl-1H-indol-3-yl)prop-2-en-1-one
CID 7374939
(E)-1-(4-bromophenyl)-3-(1H-indol-2-yl)prop-2-en-1-one
CID 11290323
(4-chlorophenyl)-[2-(4-chlorophenyl)-1H-indol-3-yl]methanone
CID 56666560
5-bromo-2-(4-chlorophenyl)-1H-indole-3-carbaldehyde
CID 3816566
2-(4-bromophenyl)-1H-indole-3-carbaldehyde
CID 4715395
1,3-Propanedione, 1-(4-chlorophenyl)-3-(2-phenyl-1H-indol-3-yl)-
CID 3046555
2-Chloro-1-[2-(4-fluorophenyl)-1H-indol-3-yl]ethan-1-one
CID 4962309
3-(4-Chlorobenzoyl)-2-methylindole
CID 4160234
(6-bromo-1H-indol-3-yl)-(3,4-difluorophenyl)methanone
CID 62045844
(6-bromo-1H-indol-3-yl)-(3,4-dichlorophenyl)methanone
CID 63492703

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-fluoro-1H-indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-fluoro-1H-indol-3-yl]-2,2,2-trifluoroethanone (CID 118657860) is 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-fluoro-1H-indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-fluoro-1H-indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-fluoro-1H-indol-3-yl]-2,2,2-trifluoroethanone is O=C(c1c(/C=C/c2ccc(Cl)cc2)[nH]c2cc(Br)c(F)cc12)C(F)(F)F.
What is the InChIKey of 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-fluoro-1H-indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is OOBXJMLRHZGLQD-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H9BrClF4NO/c19-12-8-15-11(7-13(12)21)16(17(26)18(22,23)24)14(25-15)6-3-9-1-4-10(20)5-2-9/h1-8,25H/b6-3+.
What are the key properties of 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-fluoro-1H-indol-3-yl]-2,2,2-trifluoroethanone?
1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-fluoro-1H-indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 446.63 g/mol, XLogP of 6.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-fluoro-1H-indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 118657860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).