3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-ethylindol-2-one

C17H18N2O — CID 91046180

IUPAC3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-ethylindol-2-one
SMILESCCN1C(=O)C(=Cc2[nH]c(C)cc2C)c2ccccc21
InChIInChI=1S/C17H18N2O/c1-4-19-16-8-6-5-7-13(16)14(17(19)20)10-15-11(2)9-12(3)18-15/h5-10,18H,4H2,1-3H3
InChIKeyZPSNLXFEPJVXDL-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.54
Rot. Bonds2

About 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-ethylindol-2-one

3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-ethylindol-2-one (PubChem CID 91046180) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-ethylindol-2-one.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-ethylindol-2-one
PubChem CID91046180
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-ethylindol-2-one
SMILESCCN1C(=O)C(=Cc2[nH]c(C)cc2C)c2ccccc21
InChIInChI=1S/C17H18N2O/c1-4-19-16-8-6-5-7-13(16)14(17(19)20)10-15-11(2)9-12(3)18-15/h5-10,18H,4H2,1-3H3
InChIKeyZPSNLXFEPJVXDL-UHFFFAOYSA-N
XLogP3.54
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-ethylindol-2-one?
The IUPAC name of 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-ethylindol-2-one (CID 91046180) is 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-ethylindol-2-one.
What is the SMILES notation for 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-ethylindol-2-one?
The canonical SMILES for 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-ethylindol-2-one is CCN1C(=O)C(=Cc2[nH]c(C)cc2C)c2ccccc21.
What is the InChIKey of 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-ethylindol-2-one?
The InChIKey is ZPSNLXFEPJVXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-4-19-16-8-6-5-7-13(16)14(17(19)20)10-15-11(2)9-12(3)18-15/h5-10,18H,4H2,1-3H3.
What are the key properties of 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-ethylindol-2-one?
3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-ethylindol-2-one has a molecular weight of 266.34 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-ethylindol-2-one is sourced from PubChem (CID 91046180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).