3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-piperidin-1-ylpropanenitrile

C16H15N3O2 — CID 4031439

IUPAC3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-piperidin-1-ylpropanenitrile
SMILESN#CC(C(=O)N1CCCCC1)=C1C(=O)Nc2ccccc21
InChIInChI=1S/C16H15N3O2/c17-10-12(16(21)19-8-4-1-5-9-19)14-11-6-2-3-7-13(11)18-15(14)20/h2-3,6-7H,1,4-5,8-9H2,(H,18,20)
InChIKeyKZJMQPDUBIICOY-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.93
Rot. Bonds1

About 3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-piperidin-1-ylpropanenitrile

3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-piperidin-1-ylpropanenitrile (PubChem CID 4031439) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-piperidin-1-ylpropanenitrile.

Molecular Properties

Compound Name3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-piperidin-1-ylpropanenitrile
PubChem CID4031439
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-piperidin-1-ylpropanenitrile
SMILESN#CC(C(=O)N1CCCCC1)=C1C(=O)Nc2ccccc21
InChIInChI=1S/C16H15N3O2/c17-10-12(16(21)19-8-4-1-5-9-19)14-11-6-2-3-7-13(11)18-15(14)20/h2-3,6-7H,1,4-5,8-9H2,(H,18,20)
InChIKeyKZJMQPDUBIICOY-UHFFFAOYSA-N
XLogP1.93
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-piperidin-1-ylpropanenitrile?
The IUPAC name of 3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-piperidin-1-ylpropanenitrile (CID 4031439) is 3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-piperidin-1-ylpropanenitrile.
What is the SMILES notation for 3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-piperidin-1-ylpropanenitrile?
The canonical SMILES for 3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-piperidin-1-ylpropanenitrile is N#CC(C(=O)N1CCCCC1)=C1C(=O)Nc2ccccc21.
What is the InChIKey of 3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-piperidin-1-ylpropanenitrile?
The InChIKey is KZJMQPDUBIICOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c17-10-12(16(21)19-8-4-1-5-9-19)14-11-6-2-3-7-13(11)18-15(14)20/h2-3,6-7H,1,4-5,8-9H2,(H,18,20).
What are the key properties of 3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-piperidin-1-ylpropanenitrile?
3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-piperidin-1-ylpropanenitrile has a molecular weight of 281.31 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-piperidin-1-ylpropanenitrile is sourced from PubChem (CID 4031439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).