ethyl (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxoindole-1-carboxylate

C20H20N2O3 — CID 122182247

IUPACethyl (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxoindole-1-carboxylate
SMILESCCOC(=O)N1C(=O)/C(=C\c2ccc(N(C)C)cc2)c2ccccc21
InChIInChI=1S/C20H20N2O3/c1-4-25-20(24)22-18-8-6-5-7-16(18)17(19(22)23)13-14-9-11-15(12-10-14)21(2)3/h5-13H,4H2,1-3H3/b17-13-
InChIKeyFARYBMWDOPWSQD-LGMDPLHJSA-N
MW336.39 g/mol
LogP3.80
Rot. Bonds3

About ethyl (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxoindole-1-carboxylate

ethyl (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxoindole-1-carboxylate (PubChem CID 122182247) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxoindole-1-carboxylate
PubChem CID122182247
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Nameethyl (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxoindole-1-carboxylate
SMILESCCOC(=O)N1C(=O)/C(=C\c2ccc(N(C)C)cc2)c2ccccc21
InChIInChI=1S/C20H20N2O3/c1-4-25-20(24)22-18-8-6-5-7-16(18)17(19(22)23)13-14-9-11-15(12-10-14)21(2)3/h5-13H,4H2,1-3H3/b17-13-
InChIKeyFARYBMWDOPWSQD-LGMDPLHJSA-N
XLogP3.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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 ethyl (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxoindole-1-carboxylate?
The IUPAC name of ethyl (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxoindole-1-carboxylate (CID 122182247) is ethyl (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxoindole-1-carboxylate.
What is the SMILES notation for ethyl (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxoindole-1-carboxylate?
The canonical SMILES for ethyl (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxoindole-1-carboxylate is CCOC(=O)N1C(=O)/C(=C\c2ccc(N(C)C)cc2)c2ccccc21.
What is the InChIKey of ethyl (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxoindole-1-carboxylate?
The InChIKey is FARYBMWDOPWSQD-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-4-25-20(24)22-18-8-6-5-7-16(18)17(19(22)23)13-14-9-11-15(12-10-14)21(2)3/h5-13H,4H2,1-3H3/b17-13-.
What are the key properties of ethyl (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxoindole-1-carboxylate?
ethyl (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxoindole-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 122182247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).