5-(2-chloroethyl)-3-[(3,5-difluorophenyl)methylidene]-1H-indol-2-one

C17H12ClF2NO — CID 57048256

IUPAC5-(2-chloroethyl)-3-[(3,5-difluorophenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(CCCl)cc2C1=Cc1cc(F)cc(F)c1
InChIInChI=1S/C17H12ClF2NO/c18-4-3-10-1-2-16-14(7-10)15(17(22)21-16)8-11-5-12(19)9-13(20)6-11/h1-2,5-9H,3-4H2,(H,21,22)
InChIKeyOGAFDDSVIQELPO-UHFFFAOYSA-N
MW319.74 g/mol
LogP4.24
Rot. Bonds3

About 5-(2-chloroethyl)-3-[(3,5-difluorophenyl)methylidene]-1H-indol-2-one

5-(2-chloroethyl)-3-[(3,5-difluorophenyl)methylidene]-1H-indol-2-one (PubChem CID 57048256) has the molecular formula C17H12ClF2NO and a molecular weight of 319.74 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-[(3,5-difluorophenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-[(3,5-difluorophenyl)methylidene]-1H-indol-2-one
PubChem CID57048256
Molecular FormulaC17H12ClF2NO
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Name5-(2-chloroethyl)-3-[(3,5-difluorophenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(CCCl)cc2C1=Cc1cc(F)cc(F)c1
InChIInChI=1S/C17H12ClF2NO/c18-4-3-10-1-2-16-14(7-10)15(17(22)21-16)8-11-5-12(19)9-13(20)6-11/h1-2,5-9H,3-4H2,(H,21,22)
InChIKeyOGAFDDSVIQELPO-UHFFFAOYSA-N
XLogP4.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 57299624
5-(2-chloroethyl)-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 57001674
4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]benzonitrile
CID 57143169
5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 57112017
5-(2-chloroethyl)-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one
CID 57252111
5-(2-chloroethyl)-3-[(5-chlorothiophen-2-yl)methylidene]-1H-indol-2-one
CID 57189107
5-(2-chloroethyl)-3-[(2,3,4-trihydroxyphenyl)methylidene]-1H-indol-2-one
CID 57220976
5-(2-chloroethyl)-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one
CID 56984456
5-(2-chloroethyl)-3-[[4-(dibutylamino)phenyl]methylidene]-1H-indol-2-one
CID 57288768
[2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate
CID 57037728
5-(2-chloroethyl)-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 56997589
5-(2-chloroethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one
CID 57164294

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-3-[(3,5-difluorophenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-(2-chloroethyl)-3-[(3,5-difluorophenyl)methylidene]-1H-indol-2-one (CID 57048256) is 5-(2-chloroethyl)-3-[(3,5-difluorophenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-(2-chloroethyl)-3-[(3,5-difluorophenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-(2-chloroethyl)-3-[(3,5-difluorophenyl)methylidene]-1H-indol-2-one is O=C1Nc2ccc(CCCl)cc2C1=Cc1cc(F)cc(F)c1.
What is the InChIKey of 5-(2-chloroethyl)-3-[(3,5-difluorophenyl)methylidene]-1H-indol-2-one?
The InChIKey is OGAFDDSVIQELPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2NO/c18-4-3-10-1-2-16-14(7-10)15(17(22)21-16)8-11-5-12(19)9-13(20)6-11/h1-2,5-9H,3-4H2,(H,21,22).
What are the key properties of 5-(2-chloroethyl)-3-[(3,5-difluorophenyl)methylidene]-1H-indol-2-one?
5-(2-chloroethyl)-3-[(3,5-difluorophenyl)methylidene]-1H-indol-2-one has a molecular weight of 319.74 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-[(3,5-difluorophenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 57048256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).