ethyl (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-oxoindole-1-carboxylate

C22H22N2O3 — CID 122182261

IUPACethyl (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-oxoindole-1-carboxylate
SMILESCCOC(=O)N1C(=O)/C(=C\C=C\c2ccc(N(C)C)cc2)c2ccccc21
InChIInChI=1S/C22H22N2O3/c1-4-27-22(26)24-20-11-6-5-9-18(20)19(21(24)25)10-7-8-16-12-14-17(15-13-16)23(2)3/h5-15H,4H2,1-3H3/b8-7+,19-10-
InChIKeyDSRMGPWSWGJUFD-ZMVJNSKBSA-N
MW362.43 g/mol
LogP4.35
Rot. Bonds4

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

ethyl (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-oxoindole-1-carboxylate (PubChem CID 122182261) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-oxoindole-1-carboxylate
PubChem CID122182261
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Nameethyl (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-oxoindole-1-carboxylate
SMILESCCOC(=O)N1C(=O)/C(=C\C=C\c2ccc(N(C)C)cc2)c2ccccc21
InChIInChI=1S/C22H22N2O3/c1-4-27-22(26)24-20-11-6-5-9-18(20)19(21(24)25)10-7-8-16-12-14-17(15-13-16)23(2)3/h5-15H,4H2,1-3H3/b8-7+,19-10-
InChIKeyDSRMGPWSWGJUFD-ZMVJNSKBSA-N
XLogP4.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.35
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'}

Analyze ethyl (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-oxoindole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-oxoindole-1-carboxylate?
The IUPAC name of ethyl (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-oxoindole-1-carboxylate (CID 122182261) is ethyl (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-oxoindole-1-carboxylate.
What is the SMILES notation for ethyl (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-oxoindole-1-carboxylate?
The canonical SMILES for ethyl (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-oxoindole-1-carboxylate is CCOC(=O)N1C(=O)/C(=C\C=C\c2ccc(N(C)C)cc2)c2ccccc21.
What is the InChIKey of ethyl (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-oxoindole-1-carboxylate?
The InChIKey is DSRMGPWSWGJUFD-ZMVJNSKBSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-4-27-22(26)24-20-11-6-5-9-18(20)19(21(24)25)10-7-8-16-12-14-17(15-13-16)23(2)3/h5-15H,4H2,1-3H3/b8-7+,19-10-.
What are the key properties of ethyl (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-oxoindole-1-carboxylate?
ethyl (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-oxoindole-1-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 122182261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).