2-[[2-bromo-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile

C24H14BrF3N2O2 — CID 21374014

IUPAC2-[[2-bromo-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)cc1Br
InChIInChI=1S/C24H14BrF3N2O2/c25-20-10-14(5-8-22(20)32-13-16-4-2-1-3-15(16)12-29)9-19-18-7-6-17(24(26,27)28)11-21(18)30-23(19)31/h1-11H,13H2,(H,30,31)/b19-9+
InChIKeyQZOCEEGXRWKJIW-DJKKODMXSA-N
MW499.29 g/mol
LogP6.41
Rot. Bonds4

About 2-[[2-bromo-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2-bromo-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 21374014) has the molecular formula C24H14BrF3N2O2 and a molecular weight of 499.29 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-bromo-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
PubChem CID21374014
Molecular FormulaC24H14BrF3N2O2
Molecular Weight499.29 g/mol
Exact Mass498.02
IUPAC Name2-[[2-bromo-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)cc1Br
InChIInChI=1S/C24H14BrF3N2O2/c25-20-10-14(5-8-22(20)32-13-16-4-2-1-3-15(16)12-29)9-19-18-7-6-17(24(26,27)28)11-21(18)30-23(19)31/h1-11H,13H2,(H,30,31)/b19-9+
InChIKeyQZOCEEGXRWKJIW-DJKKODMXSA-N
XLogP6.41
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.29
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(E)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-methoxyphenyl]benzonitrile
CID 90643713
(3Z)-5-Bromo-3-[(4-ethoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one
CID 46504699
(3E)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 172640616
(3Z)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one
CID 175683987
(3Z)-3-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one
CID 176420985
(3Z)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 176421022
(3Z)-3-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 176421095
(3Z)-3-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one
CID 177866374
(3Z)-3-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one
CID 177866396
5-bromo-4-methyl-3-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1H-indol-2-one
CID 57085630
5-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57249768
4-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 156695706

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-bromo-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 21374014) is 2-[[2-bromo-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-bromo-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-bromo-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)cc1Br.
What is the InChIKey of 2-[[2-bromo-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is QZOCEEGXRWKJIW-DJKKODMXSA-N. The full InChI is InChI=1S/C24H14BrF3N2O2/c25-20-10-14(5-8-22(20)32-13-16-4-2-1-3-15(16)12-29)9-19-18-7-6-17(24(26,27)28)11-21(18)30-23(19)31/h1-11H,13H2,(H,30,31)/b19-9+.
What are the key properties of 2-[[2-bromo-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile?
2-[[2-bromo-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 499.29 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 21374014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).