(3E)-3-[1-(dimethylamino)ethylidene]-1-(3-fluoro-4-methoxyphenyl)indol-2-one

C19H19FN2O2 — CID 22154432

IUPAC(3E)-3-[1-(dimethylamino)ethylidene]-1-(3-fluoro-4-methoxyphenyl)indol-2-one
SMILESCOc1ccc(N2C(=O)/C(=C(\C)N(C)C)c3ccccc32)cc1F
InChIInChI=1S/C19H19FN2O2/c1-12(21(2)3)18-14-7-5-6-8-16(14)22(19(18)23)13-9-10-17(24-4)15(20)11-13/h5-11H,1-4H3/b18-12+
InChIKeyRFDVWNQMXHWNIO-LDADJPATSA-N
MW326.37 g/mol
LogP3.81
Rot. Bonds3

About (3E)-3-[1-(dimethylamino)ethylidene]-1-(3-fluoro-4-methoxyphenyl)indol-2-one

(3E)-3-[1-(dimethylamino)ethylidene]-1-(3-fluoro-4-methoxyphenyl)indol-2-one (PubChem CID 22154432) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is (3E)-3-[1-(dimethylamino)ethylidene]-1-(3-fluoro-4-methoxyphenyl)indol-2-one.

Molecular Properties

Compound Name(3E)-3-[1-(dimethylamino)ethylidene]-1-(3-fluoro-4-methoxyphenyl)indol-2-one
PubChem CID22154432
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name(3E)-3-[1-(dimethylamino)ethylidene]-1-(3-fluoro-4-methoxyphenyl)indol-2-one
SMILESCOc1ccc(N2C(=O)/C(=C(\C)N(C)C)c3ccccc32)cc1F
InChIInChI=1S/C19H19FN2O2/c1-12(21(2)3)18-14-7-5-6-8-16(14)22(19(18)23)13-9-10-17(24-4)15(20)11-13/h5-11H,1-4H3/b18-12+
InChIKeyRFDVWNQMXHWNIO-LDADJPATSA-N
XLogP3.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-(dimethylamino)ethylidene]-1-(3-fluoro-4-methoxyphenyl)indol-2-one?
The IUPAC name of (3E)-3-[1-(dimethylamino)ethylidene]-1-(3-fluoro-4-methoxyphenyl)indol-2-one (CID 22154432) is (3E)-3-[1-(dimethylamino)ethylidene]-1-(3-fluoro-4-methoxyphenyl)indol-2-one.
What is the SMILES notation for (3E)-3-[1-(dimethylamino)ethylidene]-1-(3-fluoro-4-methoxyphenyl)indol-2-one?
The canonical SMILES for (3E)-3-[1-(dimethylamino)ethylidene]-1-(3-fluoro-4-methoxyphenyl)indol-2-one is COc1ccc(N2C(=O)/C(=C(\C)N(C)C)c3ccccc32)cc1F.
What is the InChIKey of (3E)-3-[1-(dimethylamino)ethylidene]-1-(3-fluoro-4-methoxyphenyl)indol-2-one?
The InChIKey is RFDVWNQMXHWNIO-LDADJPATSA-N. The full InChI is InChI=1S/C19H19FN2O2/c1-12(21(2)3)18-14-7-5-6-8-16(14)22(19(18)23)13-9-10-17(24-4)15(20)11-13/h5-11H,1-4H3/b18-12+.
What are the key properties of (3E)-3-[1-(dimethylamino)ethylidene]-1-(3-fluoro-4-methoxyphenyl)indol-2-one?
(3E)-3-[1-(dimethylamino)ethylidene]-1-(3-fluoro-4-methoxyphenyl)indol-2-one has a molecular weight of 326.37 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-(dimethylamino)ethylidene]-1-(3-fluoro-4-methoxyphenyl)indol-2-one is sourced from PubChem (CID 22154432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).