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

C18H11BrClF2NO — CID 129127113

IUPAC1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-2,2-difluoroethanone
SMILESO=C(c1c(/C=C/c2ccc(Cl)cc2)[nH]c2cc(Br)ccc12)C(F)F
InChIInChI=1S/C18H11BrClF2NO/c19-11-4-7-13-15(9-11)23-14(16(13)17(24)18(21)22)8-3-10-1-5-12(20)6-2-10/h1-9,18,23H/b8-3+
InChIKeyKCSNOOYYHZZHSH-FPYGCLRLSA-N
MW410.65 g/mol
LogP6.20
Rot. Bonds4

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

1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-2,2-difluoroethanone (PubChem CID 129127113) has the molecular formula C18H11BrClF2NO and a molecular weight of 410.65 g/mol. Its IUPAC name is 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-2,2-difluoroethanone.

Molecular Properties

Compound Name1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-2,2-difluoroethanone
PubChem CID129127113
Molecular FormulaC18H11BrClF2NO
Molecular Weight410.65 g/mol
Exact Mass408.97
IUPAC Name1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-2,2-difluoroethanone
SMILESO=C(c1c(/C=C/c2ccc(Cl)cc2)[nH]c2cc(Br)ccc12)C(F)F
InChIInChI=1S/C18H11BrClF2NO/c19-11-4-7-13-15(9-11)23-14(16(13)17(24)18(21)22)8-3-10-1-5-12(20)6-2-10/h1-9,18,23H/b8-3+
InChIKeyKCSNOOYYHZZHSH-FPYGCLRLSA-N
XLogP6.20
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-2,2-difluoroethanone with MolForge

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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
6-Chloro-4-oxo-1,2,3,4-tetrahydrocarbazole
CID 335703
(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
Phenyl-(2-trifluoromethyl-1H-indol-3-yl)-methanone
CID 11011686
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-Buten-1-one, 3-((4-chlorophenyl)amino)-1-(2-phenyl-1H-indol-3-yl)-
CID 6446543
1-(5-bromo-2-methyl-1H-indol-3-yl)-2-chloroethan-1-one
CID 936157

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-2,2-difluoroethanone?
The IUPAC name of 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-2,2-difluoroethanone (CID 129127113) is 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-2,2-difluoroethanone.
What is the SMILES notation for 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-2,2-difluoroethanone?
The canonical SMILES for 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-2,2-difluoroethanone is O=C(c1c(/C=C/c2ccc(Cl)cc2)[nH]c2cc(Br)ccc12)C(F)F.
What is the InChIKey of 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-2,2-difluoroethanone?
The InChIKey is KCSNOOYYHZZHSH-FPYGCLRLSA-N. The full InChI is InChI=1S/C18H11BrClF2NO/c19-11-4-7-13-15(9-11)23-14(16(13)17(24)18(21)22)8-3-10-1-5-12(20)6-2-10/h1-9,18,23H/b8-3+.
What are the key properties of 1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-2,2-difluoroethanone?
1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-2,2-difluoroethanone has a molecular weight of 410.65 g/mol, XLogP of 6.20, 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-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-2,2-difluoroethanone is sourced from PubChem (CID 129127113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).