3-[(2-ethoxyphenyl)methylidene]-6-prop-2-enoxy-1H-indol-2-one

C20H19NO3 — CID 72985927

IUPAC3-[(2-ethoxyphenyl)methylidene]-6-prop-2-enoxy-1H-indol-2-one
SMILESC=CCOc1ccc2c(c1)NC(=O)C2=Cc1ccccc1OCC
InChIInChI=1S/C20H19NO3/c1-3-11-24-15-9-10-16-17(20(22)21-18(16)13-15)12-14-7-5-6-8-19(14)23-4-2/h3,5-10,12-13H,1,4,11H2,2H3,(H,21,22)
InChIKeyZCBWXPYINWJMOC-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.14
Rot. Bonds6

About 3-[(2-ethoxyphenyl)methylidene]-6-prop-2-enoxy-1H-indol-2-one

3-[(2-ethoxyphenyl)methylidene]-6-prop-2-enoxy-1H-indol-2-one (PubChem CID 72985927) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[(2-ethoxyphenyl)methylidene]-6-prop-2-enoxy-1H-indol-2-one.

Molecular Properties

Compound Name3-[(2-ethoxyphenyl)methylidene]-6-prop-2-enoxy-1H-indol-2-one
PubChem CID72985927
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name3-[(2-ethoxyphenyl)methylidene]-6-prop-2-enoxy-1H-indol-2-one
SMILESC=CCOc1ccc2c(c1)NC(=O)C2=Cc1ccccc1OCC
InChIInChI=1S/C20H19NO3/c1-3-11-24-15-9-10-16-17(20(22)21-18(16)13-15)12-14-7-5-6-8-19(14)23-4-2/h3,5-10,12-13H,1,4,11H2,2H3,(H,21,22)
InChIKeyZCBWXPYINWJMOC-UHFFFAOYSA-N
XLogP4.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxyphenyl)methylidene]-6-prop-2-enoxy-1H-indol-2-one?
The IUPAC name of 3-[(2-ethoxyphenyl)methylidene]-6-prop-2-enoxy-1H-indol-2-one (CID 72985927) is 3-[(2-ethoxyphenyl)methylidene]-6-prop-2-enoxy-1H-indol-2-one.
What is the SMILES notation for 3-[(2-ethoxyphenyl)methylidene]-6-prop-2-enoxy-1H-indol-2-one?
The canonical SMILES for 3-[(2-ethoxyphenyl)methylidene]-6-prop-2-enoxy-1H-indol-2-one is C=CCOc1ccc2c(c1)NC(=O)C2=Cc1ccccc1OCC.
What is the InChIKey of 3-[(2-ethoxyphenyl)methylidene]-6-prop-2-enoxy-1H-indol-2-one?
The InChIKey is ZCBWXPYINWJMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-3-11-24-15-9-10-16-17(20(22)21-18(16)13-15)12-14-7-5-6-8-19(14)23-4-2/h3,5-10,12-13H,1,4,11H2,2H3,(H,21,22).
What are the key properties of 3-[(2-ethoxyphenyl)methylidene]-6-prop-2-enoxy-1H-indol-2-one?
3-[(2-ethoxyphenyl)methylidene]-6-prop-2-enoxy-1H-indol-2-one has a molecular weight of 321.38 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxyphenyl)methylidene]-6-prop-2-enoxy-1H-indol-2-one is sourced from PubChem (CID 72985927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).