(3E)-3-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-6-ethoxy-1H-indol-2-one

C18H13F2NO4 — CID 11602645

IUPAC(3E)-3-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-6-ethoxy-1H-indol-2-one
SMILESCCOc1ccc2c(c1)NC(=O)/C2=C/c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C18H13F2NO4/c1-2-23-11-6-7-12-13(17(22)21-14(12)9-11)8-10-4-3-5-15-16(10)25-18(19,20)24-15/h3-9H,2H2,1H3,(H,21,22)/b13-8+
InChIKeyJHSSUNOZBFHCMD-MDWZMJQESA-N
MW345.30 g/mol
LogP3.90
Rot. Bonds3

About (3E)-3-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-6-ethoxy-1H-indol-2-one

(3E)-3-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-6-ethoxy-1H-indol-2-one (PubChem CID 11602645) has the molecular formula C18H13F2NO4 and a molecular weight of 345.30 g/mol. Its IUPAC name is (3E)-3-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-6-ethoxy-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-6-ethoxy-1H-indol-2-one
PubChem CID11602645
Molecular FormulaC18H13F2NO4
Molecular Weight345.30 g/mol
Exact Mass345.08
IUPAC Name(3E)-3-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-6-ethoxy-1H-indol-2-one
SMILESCCOc1ccc2c(c1)NC(=O)/C2=C/c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C18H13F2NO4/c1-2-23-11-6-7-12-13(17(22)21-14(12)9-11)8-10-4-3-5-15-16(10)25-18(19,20)24-15/h3-9H,2H2,1H3,(H,21,22)/b13-8+
InChIKeyJHSSUNOZBFHCMD-MDWZMJQESA-N
XLogP3.90
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-4-ylmethylidene)-6-ethoxy-1H-indol-2-one
CID 11587619
3-(1,3-benzodioxol-4-ylmethylidene)-6-ethoxy-1H-indol-2-one
CID 73021011
(3E)-3-[(2-chlorophenyl)methylidene]-6-ethoxy-1H-indol-2-one
CID 11514939
(3E)-3-[(2,3-dimethoxyphenyl)methylidene]-6-ethoxy-1H-indol-2-one
CID 11674249
(3E)-6-ethoxy-3-[(2-propylphenyl)methylidene]-1H-indol-2-one
CID 58662775
3-[(2-ethoxyphenyl)methylidene]-6-prop-2-enoxy-1H-indol-2-one
CID 72985927
(3E)-6-ethoxy-3-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 11529719
3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 2803146
6-chloro-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 4058783
(3E)-3-[(2-ethoxyphenyl)methylidene]-6-phenyl-1H-indol-2-one
CID 11602565
3-[(4-ethoxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 936230
methyl 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-2-oxo-1H-indole-6-carboxylate
CID 73009360

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-6-ethoxy-1H-indol-2-one?
The IUPAC name of (3E)-3-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-6-ethoxy-1H-indol-2-one (CID 11602645) is (3E)-3-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-6-ethoxy-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-6-ethoxy-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-6-ethoxy-1H-indol-2-one is CCOc1ccc2c(c1)NC(=O)/C2=C/c1cccc2c1OC(F)(F)O2.
What is the InChIKey of (3E)-3-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-6-ethoxy-1H-indol-2-one?
The InChIKey is JHSSUNOZBFHCMD-MDWZMJQESA-N. The full InChI is InChI=1S/C18H13F2NO4/c1-2-23-11-6-7-12-13(17(22)21-14(12)9-11)8-10-4-3-5-15-16(10)25-18(19,20)24-15/h3-9H,2H2,1H3,(H,21,22)/b13-8+.
What are the key properties of (3E)-3-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-6-ethoxy-1H-indol-2-one?
(3E)-3-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-6-ethoxy-1H-indol-2-one has a molecular weight of 345.30 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-6-ethoxy-1H-indol-2-one is sourced from PubChem (CID 11602645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).