ethyl (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-cyanoacetate

C20H16N2O3 — CID 680345

IUPACethyl (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-cyanoacetate
SMILESCCOC(=O)/C(C#N)=C1\C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C20H16N2O3/c1-2-25-20(24)16(12-21)18-15-10-6-7-11-17(15)22(19(18)23)13-14-8-4-3-5-9-14/h3-11H,2,13H2,1H3/b18-16-
InChIKeyILSBZJQRTQRMSR-VLGSPTGOSA-N
MW332.36 g/mol
LogP3.07
Rot. Bonds4

About ethyl (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-cyanoacetate

ethyl (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-cyanoacetate (PubChem CID 680345) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-cyanoacetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-cyanoacetate
PubChem CID680345
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Nameethyl (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-cyanoacetate
SMILESCCOC(=O)/C(C#N)=C1\C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C20H16N2O3/c1-2-25-20(24)16(12-21)18-15-10-6-7-11-17(15)22(19(18)23)13-14-8-4-3-5-9-14/h3-11H,2,13H2,1H3/b18-16-
InChIKeyILSBZJQRTQRMSR-VLGSPTGOSA-N
XLogP3.07
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.07
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-cyanoacetate?
The IUPAC name of ethyl (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-cyanoacetate (CID 680345) is ethyl (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-cyanoacetate.
What is the SMILES notation for ethyl (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-cyanoacetate?
The canonical SMILES for ethyl (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-cyanoacetate is CCOC(=O)/C(C#N)=C1\C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of ethyl (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-cyanoacetate?
The InChIKey is ILSBZJQRTQRMSR-VLGSPTGOSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-2-25-20(24)16(12-21)18-15-10-6-7-11-17(15)22(19(18)23)13-14-8-4-3-5-9-14/h3-11H,2,13H2,1H3/b18-16-.
What are the key properties of ethyl (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-cyanoacetate?
ethyl (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-cyanoacetate has a molecular weight of 332.36 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-cyanoacetate is sourced from PubChem (CID 680345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).