3-benzylidene-4-bromo-1-methylindol-2-one

C16H12BrNO — CID 141287894

IUPAC3-benzylidene-4-bromo-1-methylindol-2-one
SMILESCN1C(=O)C(=Cc2ccccc2)c2c(Br)cccc21
InChIInChI=1S/C16H12BrNO/c1-18-14-9-5-8-13(17)15(14)12(16(18)19)10-11-6-3-2-4-7-11/h2-10H,1H3
InChIKeyGCQZBZPCFYDJJL-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.97
Rot. Bonds1

About 3-benzylidene-4-bromo-1-methylindol-2-one

3-benzylidene-4-bromo-1-methylindol-2-one (PubChem CID 141287894) has the molecular formula C16H12BrNO and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-benzylidene-4-bromo-1-methylindol-2-one.

Molecular Properties

Compound Name3-benzylidene-4-bromo-1-methylindol-2-one
PubChem CID141287894
Molecular FormulaC16H12BrNO
Molecular Weight314.18 g/mol
Exact Mass313.01
IUPAC Name3-benzylidene-4-bromo-1-methylindol-2-one
SMILESCN1C(=O)C(=Cc2ccccc2)c2c(Br)cccc21
InChIInChI=1S/C16H12BrNO/c1-18-14-9-5-8-13(17)15(14)12(16(18)19)10-11-6-3-2-4-7-11/h2-10H,1H3
InChIKeyGCQZBZPCFYDJJL-UHFFFAOYSA-N
XLogP3.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione
CID 54410030
(3E)-3-[(3-bromophenyl)methylidene]-1-methylindol-2-one
CID 112979029
1-methyl-3-[(4-phenylphenyl)methylidene]indol-2-one
CID 4209070
3-[(4-fluorophenyl)methylidene]-1-methylindol-2-one
CID 964242
1-methyl-3-(pyridin-3-ylmethylidene)indol-2-one
CID 964257
[(Z)-[(4Z)-4-benzylidene-2,3-dibromocyclobut-2-en-1-ylidene]methyl]benzene
CID 53381218
3-ethylidene-1-methylindol-2-one
CID 85157103
5-benzylidene-1,3-dimethylimidazolidine-2,4-dione
CID 71360236
5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1279089
(3Z)-3-benzylidene-7-chloro-5-fluoro-1-methylindol-2-one
CID 44552410
(5Z)-5-[(4-fluorophenyl)methylidene]-1-methyl-3-phenyl-1,3-diazinane-2,4,6-trione
CID 2056044
5-[(4-fluorophenyl)methylidene]-1-methyl-3-phenyl-1,3-diazinane-2,4,6-trione
CID 2836561

Frequently Asked Questions

What is the IUPAC name of 3-benzylidene-4-bromo-1-methylindol-2-one?
The IUPAC name of 3-benzylidene-4-bromo-1-methylindol-2-one (CID 141287894) is 3-benzylidene-4-bromo-1-methylindol-2-one.
What is the SMILES notation for 3-benzylidene-4-bromo-1-methylindol-2-one?
The canonical SMILES for 3-benzylidene-4-bromo-1-methylindol-2-one is CN1C(=O)C(=Cc2ccccc2)c2c(Br)cccc21.
What is the InChIKey of 3-benzylidene-4-bromo-1-methylindol-2-one?
The InChIKey is GCQZBZPCFYDJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO/c1-18-14-9-5-8-13(17)15(14)12(16(18)19)10-11-6-3-2-4-7-11/h2-10H,1H3.
What are the key properties of 3-benzylidene-4-bromo-1-methylindol-2-one?
3-benzylidene-4-bromo-1-methylindol-2-one has a molecular weight of 314.18 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylidene-4-bromo-1-methylindol-2-one is sourced from PubChem (CID 141287894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).