6-chloro-3-[(3,5-difluorophenyl)methylidene]-1-(2-trimethylsilylethoxymethyl)indol-2-one

C21H22ClF2NO2Si — CID 76568139

IUPAC6-chloro-3-[(3,5-difluorophenyl)methylidene]-1-(2-trimethylsilylethoxymethyl)indol-2-one
SMILESC[Si](C)(C)CCOCN1C(=O)C(=Cc2cc(F)cc(F)c2)c2ccc(Cl)cc21
InChIInChI=1S/C21H22ClF2NO2Si/c1-28(2,3)7-6-27-13-25-20-11-15(22)4-5-18(20)19(21(25)26)10-14-8-16(23)12-17(24)9-14/h4-5,8-12H,6-7,13H2,1-3H3
InChIKeyFSAPLJRPUOSGRF-UHFFFAOYSA-N
MW421.95 g/mol
LogP5.82
Rot. Bonds6

About 6-chloro-3-[(3,5-difluorophenyl)methylidene]-1-(2-trimethylsilylethoxymethyl)indol-2-one

6-chloro-3-[(3,5-difluorophenyl)methylidene]-1-(2-trimethylsilylethoxymethyl)indol-2-one (PubChem CID 76568139) has the molecular formula C21H22ClF2NO2Si and a molecular weight of 421.95 g/mol. Its IUPAC name is 6-chloro-3-[(3,5-difluorophenyl)methylidene]-1-(2-trimethylsilylethoxymethyl)indol-2-one.

Molecular Properties

Compound Name6-chloro-3-[(3,5-difluorophenyl)methylidene]-1-(2-trimethylsilylethoxymethyl)indol-2-one
PubChem CID76568139
Molecular FormulaC21H22ClF2NO2Si
Molecular Weight421.95 g/mol
Exact Mass421.11
IUPAC Name6-chloro-3-[(3,5-difluorophenyl)methylidene]-1-(2-trimethylsilylethoxymethyl)indol-2-one
SMILESC[Si](C)(C)CCOCN1C(=O)C(=Cc2cc(F)cc(F)c2)c2ccc(Cl)cc21
InChIInChI=1S/C21H22ClF2NO2Si/c1-28(2,3)7-6-27-13-25-20-11-15(22)4-5-18(20)19(21(25)26)10-14-8-16(23)12-17(24)9-14/h4-5,8-12H,6-7,13H2,1-3H3
InChIKeyFSAPLJRPUOSGRF-UHFFFAOYSA-N
XLogP5.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.95
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-6-chloro-3-(dimethylaminomethylidene)-1-phenylindol-2-one
CID 13339462
(3Z)-6-chloro-3-[1-(dimethylamino)ethylidene]-1-phenylindol-2-one
CID 13339456
(3Z)-1-(3-chlorophenyl)-3-[1-(dimethylamino)ethylidene]indol-2-one
CID 13339457
(3Z)-1-(3-chlorophenyl)-3-(ethoxymethylidene)indol-2-one
CID 13339546
(3R)-3-(4-chlorophenyl)-3-fluoro-1-methylindol-2-one
CID 132608895
(3E)-1-benzyl-3-[chloro-tri(propan-2-yl)silylmethylidene]-5-fluoroindol-2-one
CID 134955212
(3S)-6-chloro-1-methyl-3-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]indol-2-one
CID 134955996
(3E)-1-butyl-3-[2-(4-chlorophenyl)-2-oxoethylidene]-5-fluoroindol-2-one
CID 139227639
(3Z)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-methylindol-2-one
CID 2442433
(3E)-6-chloro-3-[(3,4-difluorophenyl)methylidene]-1H-indol-2-one
CID 8856687
tert-butyl (3E)-6-chloro-3-[(3-chlorophenyl)methylidene]-5-fluoro-2-oxoindole-1-carboxylate
CID 57565860
tert-butyl (3E)-6-chloro-3-[(3-chloro-2-fluorophenyl)methylidene]-2-oxoindole-1-carboxylate
CID 57566052

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3,5-difluorophenyl)methylidene]-1-(2-trimethylsilylethoxymethyl)indol-2-one?
The IUPAC name of 6-chloro-3-[(3,5-difluorophenyl)methylidene]-1-(2-trimethylsilylethoxymethyl)indol-2-one (CID 76568139) is 6-chloro-3-[(3,5-difluorophenyl)methylidene]-1-(2-trimethylsilylethoxymethyl)indol-2-one.
What is the SMILES notation for 6-chloro-3-[(3,5-difluorophenyl)methylidene]-1-(2-trimethylsilylethoxymethyl)indol-2-one?
The canonical SMILES for 6-chloro-3-[(3,5-difluorophenyl)methylidene]-1-(2-trimethylsilylethoxymethyl)indol-2-one is C[Si](C)(C)CCOCN1C(=O)C(=Cc2cc(F)cc(F)c2)c2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-3-[(3,5-difluorophenyl)methylidene]-1-(2-trimethylsilylethoxymethyl)indol-2-one?
The InChIKey is FSAPLJRPUOSGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2NO2Si/c1-28(2,3)7-6-27-13-25-20-11-15(22)4-5-18(20)19(21(25)26)10-14-8-16(23)12-17(24)9-14/h4-5,8-12H,6-7,13H2,1-3H3.
What are the key properties of 6-chloro-3-[(3,5-difluorophenyl)methylidene]-1-(2-trimethylsilylethoxymethyl)indol-2-one?
6-chloro-3-[(3,5-difluorophenyl)methylidene]-1-(2-trimethylsilylethoxymethyl)indol-2-one has a molecular weight of 421.95 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3,5-difluorophenyl)methylidene]-1-(2-trimethylsilylethoxymethyl)indol-2-one is sourced from PubChem (CID 76568139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).