ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate

C18H20N2O2 — CID 9300451

IUPACethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
SMILESCCOC(=O)/C(C#N)=C/C=C1\N(C)c2ccccc2C1(C)C
InChIInChI=1S/C18H20N2O2/c1-5-22-17(21)13(12-19)10-11-16-18(2,3)14-8-6-7-9-15(14)20(16)4/h6-11H,5H2,1-4H3/b13-10+,16-11-
InChIKeyQNLFEPXZQOHSFQ-VKDWSQHSSA-N
MW296.37 g/mol
LogP3.31
Rot. Bonds3

About ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate

ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate (PubChem CID 9300451) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate.

Molecular Properties

Compound Nameethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
PubChem CID9300451
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Nameethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
SMILESCCOC(=O)/C(C#N)=C/C=C1\N(C)c2ccccc2C1(C)C
InChIInChI=1S/C18H20N2O2/c1-5-22-17(21)13(12-19)10-11-16-18(2,3)14-8-6-7-9-15(14)20(16)4/h6-11H,5H2,1-4H3/b13-10+,16-11-
InChIKeyQNLFEPXZQOHSFQ-VKDWSQHSSA-N
XLogP3.31
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate 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 (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate?
The IUPAC name of ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate (CID 9300451) is ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate.
What is the SMILES notation for ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate?
The canonical SMILES for ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate is CCOC(=O)/C(C#N)=C/C=C1\N(C)c2ccccc2C1(C)C.
What is the InChIKey of ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate?
The InChIKey is QNLFEPXZQOHSFQ-VKDWSQHSSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-5-22-17(21)13(12-19)10-11-16-18(2,3)14-8-6-7-9-15(14)20(16)4/h6-11H,5H2,1-4H3/b13-10+,16-11-.
What are the key properties of ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate?
ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate has a molecular weight of 296.37 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate is sourced from PubChem (CID 9300451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).