(3Z)-3-benzylidene-7-chloro-5-fluoro-1-methylindol-2-one

C16H11ClFNO — CID 44552410

IUPAC(3Z)-3-benzylidene-7-chloro-5-fluoro-1-methylindol-2-one
SMILESCN1C(=O)/C(=C\c2ccccc2)c2cc(F)cc(Cl)c21
InChIInChI=1S/C16H11ClFNO/c1-19-15-12(8-11(18)9-14(15)17)13(16(19)20)7-10-5-3-2-4-6-10/h2-9H,1H3/b13-7-
InChIKeyYSPXIUKBRORIHS-QPEQYQDCSA-N
MW287.72 g/mol
LogP4.00
Rot. Bonds1

About (3Z)-3-benzylidene-7-chloro-5-fluoro-1-methylindol-2-one

(3Z)-3-benzylidene-7-chloro-5-fluoro-1-methylindol-2-one (PubChem CID 44552410) has the molecular formula C16H11ClFNO and a molecular weight of 287.72 g/mol. Its IUPAC name is (3Z)-3-benzylidene-7-chloro-5-fluoro-1-methylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-benzylidene-7-chloro-5-fluoro-1-methylindol-2-one
PubChem CID44552410
Molecular FormulaC16H11ClFNO
Molecular Weight287.72 g/mol
Exact Mass287.05
IUPAC Name(3Z)-3-benzylidene-7-chloro-5-fluoro-1-methylindol-2-one
SMILESCN1C(=O)/C(=C\c2ccccc2)c2cc(F)cc(Cl)c21
InChIInChI=1S/C16H11ClFNO/c1-19-15-12(8-11(18)9-14(15)17)13(16(19)20)7-10-5-3-2-4-6-10/h2-9H,1H3/b13-7-
InChIKeyYSPXIUKBRORIHS-QPEQYQDCSA-N
XLogP4.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 54.00
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

7-chloro-5-fluoro-1-methylindole-2,3-dione
CID 131586572
3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione
CID 54410030
3-[(4-fluorophenyl)methylidene]-1-methylindol-2-one
CID 964242
1-methyl-3-[(4-phenylphenyl)methylidene]indol-2-one
CID 4209070
(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
5-benzylidene-1,3-dimethylimidazolidine-2,4-dione
CID 71360236
(3Z)-3-[(4-chlorophenyl)methylidene]-1,5-dimethylindol-2-one
CID 142044807
(3E)-3-[(3-bromophenyl)methylidene]-1-methylindol-2-one
CID 112979029
(3E)-1-acetyl-3-[(4-chlorophenyl)methylidene]indol-2-one
CID 135073524
3-benzylidene-5-fluoro-1H-indol-2-one
CID 4245425
3-benzylidene-4-bromo-1-methylindol-2-one
CID 141287894

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-benzylidene-7-chloro-5-fluoro-1-methylindol-2-one?
The IUPAC name of (3Z)-3-benzylidene-7-chloro-5-fluoro-1-methylindol-2-one (CID 44552410) is (3Z)-3-benzylidene-7-chloro-5-fluoro-1-methylindol-2-one.
What is the SMILES notation for (3Z)-3-benzylidene-7-chloro-5-fluoro-1-methylindol-2-one?
The canonical SMILES for (3Z)-3-benzylidene-7-chloro-5-fluoro-1-methylindol-2-one is CN1C(=O)/C(=C\c2ccccc2)c2cc(F)cc(Cl)c21.
What is the InChIKey of (3Z)-3-benzylidene-7-chloro-5-fluoro-1-methylindol-2-one?
The InChIKey is YSPXIUKBRORIHS-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H11ClFNO/c1-19-15-12(8-11(18)9-14(15)17)13(16(19)20)7-10-5-3-2-4-6-10/h2-9H,1H3/b13-7-.
What are the key properties of (3Z)-3-benzylidene-7-chloro-5-fluoro-1-methylindol-2-one?
(3Z)-3-benzylidene-7-chloro-5-fluoro-1-methylindol-2-one has a molecular weight of 287.72 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-benzylidene-7-chloro-5-fluoro-1-methylindol-2-one is sourced from PubChem (CID 44552410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).