2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile

C26H17N3O — CID 21381953

IUPAC2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile
SMILESN#C/C(=C\c1cn(Cc2ccccc2C#N)c2ccccc12)C(=O)c1ccccc1
InChIInChI=1S/C26H17N3O/c27-15-20-10-4-5-11-21(20)17-29-18-23(24-12-6-7-13-25(24)29)14-22(16-28)26(30)19-8-2-1-3-9-19/h1-14,18H,17H2/b22-14+
InChIKeyOBRPIXXAILQLHL-HYARGMPZSA-N
MW387.44 g/mol
LogP5.35
Rot. Bonds5

About 2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile

2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile (PubChem CID 21381953) has the molecular formula C26H17N3O and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile
PubChem CID21381953
Molecular FormulaC26H17N3O
Molecular Weight387.44 g/mol
Exact Mass387.14
IUPAC Name2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile
SMILESN#C/C(=C\c1cn(Cc2ccccc2C#N)c2ccccc12)C(=O)c1ccccc1
InChIInChI=1S/C26H17N3O/c27-15-20-10-4-5-11-21(20)17-29-18-23(24-12-6-7-13-25(24)29)14-22(16-28)26(30)19-8-2-1-3-9-19/h1-14,18H,17H2/b22-14+
InChIKeyOBRPIXXAILQLHL-HYARGMPZSA-N
XLogP5.35
TPSA69.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.35
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 2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile 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 2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile (CID 21381953) is 2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile is N#C/C(=C\c1cn(Cc2ccccc2C#N)c2ccccc12)C(=O)c1ccccc1.
What is the InChIKey of 2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile?
The InChIKey is OBRPIXXAILQLHL-HYARGMPZSA-N. The full InChI is InChI=1S/C26H17N3O/c27-15-20-10-4-5-11-21(20)17-29-18-23(24-12-6-7-13-25(24)29)14-22(16-28)26(30)19-8-2-1-3-9-19/h1-14,18H,17H2/b22-14+.
What are the key properties of 2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile?
2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile has a molecular weight of 387.44 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 21381953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).