(3E)-3-[(2,5-dimethoxyphenyl)methylidene]-4,5-difluoro-1H-indol-2-one

C17H13F2NO3 — CID 11220824

IUPAC(3E)-3-[(2,5-dimethoxyphenyl)methylidene]-4,5-difluoro-1H-indol-2-one
SMILESCOc1ccc(OC)c(/C=C2/C(=O)Nc3ccc(F)c(F)c32)c1
InChIInChI=1S/C17H13F2NO3/c1-22-10-3-6-14(23-2)9(7-10)8-11-15-13(20-17(11)21)5-4-12(18)16(15)19/h3-8H,1-2H3,(H,20,21)/b11-8+
InChIKeySJWBASYYSSYQLY-DHZHZOJOSA-N
MW317.29 g/mol
LogP3.47
Rot. Bonds3

About (3E)-3-[(2,5-dimethoxyphenyl)methylidene]-4,5-difluoro-1H-indol-2-one

(3E)-3-[(2,5-dimethoxyphenyl)methylidene]-4,5-difluoro-1H-indol-2-one (PubChem CID 11220824) has the molecular formula C17H13F2NO3 and a molecular weight of 317.29 g/mol. Its IUPAC name is (3E)-3-[(2,5-dimethoxyphenyl)methylidene]-4,5-difluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(2,5-dimethoxyphenyl)methylidene]-4,5-difluoro-1H-indol-2-one
PubChem CID11220824
Molecular FormulaC17H13F2NO3
Molecular Weight317.29 g/mol
Exact Mass317.09
IUPAC Name(3E)-3-[(2,5-dimethoxyphenyl)methylidene]-4,5-difluoro-1H-indol-2-one
SMILESCOc1ccc(OC)c(/C=C2/C(=O)Nc3ccc(F)c(F)c32)c1
InChIInChI=1S/C17H13F2NO3/c1-22-10-3-6-14(23-2)9(7-10)8-11-15-13(20-17(11)21)5-4-12(18)16(15)19/h3-8H,1-2H3,(H,20,21)/b11-8+
InChIKeySJWBASYYSSYQLY-DHZHZOJOSA-N
XLogP3.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.47
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

(3E)-3-[(5-fluoro-2-methoxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 112979164
(3Z)-3-[(2,5-dimethoxyphenyl)methylidene]-5,7-difluoro-1H-indol-2-one
CID 69451836
(3E)-5-fluoro-3-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 112979100
5-[(2,5-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2848836
6-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 4809559
7-bromo-3-[(2,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 69453878
(3E)-6-ethoxy-3-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 11529719
(3E)-5-chloro-3-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 112979126
5-[(2,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2833221
1-cyclohexyl-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4315836
(3E)-3-[(2,5-dimethoxyphenyl)methylidene]isoindol-1-one
CID 14616526
(3Z)-4,5-difluoro-3-[[3-(trifluoromethoxy)phenyl]methylidene]-1H-indol-2-one
CID 71246048

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2,5-dimethoxyphenyl)methylidene]-4,5-difluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-[(2,5-dimethoxyphenyl)methylidene]-4,5-difluoro-1H-indol-2-one (CID 11220824) is (3E)-3-[(2,5-dimethoxyphenyl)methylidene]-4,5-difluoro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(2,5-dimethoxyphenyl)methylidene]-4,5-difluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(2,5-dimethoxyphenyl)methylidene]-4,5-difluoro-1H-indol-2-one is COc1ccc(OC)c(/C=C2/C(=O)Nc3ccc(F)c(F)c32)c1.
What is the InChIKey of (3E)-3-[(2,5-dimethoxyphenyl)methylidene]-4,5-difluoro-1H-indol-2-one?
The InChIKey is SJWBASYYSSYQLY-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H13F2NO3/c1-22-10-3-6-14(23-2)9(7-10)8-11-15-13(20-17(11)21)5-4-12(18)16(15)19/h3-8H,1-2H3,(H,20,21)/b11-8+.
What are the key properties of (3E)-3-[(2,5-dimethoxyphenyl)methylidene]-4,5-difluoro-1H-indol-2-one?
(3E)-3-[(2,5-dimethoxyphenyl)methylidene]-4,5-difluoro-1H-indol-2-one has a molecular weight of 317.29 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2,5-dimethoxyphenyl)methylidene]-4,5-difluoro-1H-indol-2-one is sourced from PubChem (CID 11220824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).