(2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile

C17H10N2O2 — CID 6069069

IUPAC(2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile
SMILESN#C/C(C(=O)c1ccccc1)=C1/C(=O)Nc2ccccc21
InChIInChI=1S/C17H10N2O2/c18-10-13(16(20)11-6-2-1-3-7-11)15-12-8-4-5-9-14(12)19-17(15)21/h1-9H,(H,19,21)/b15-13-
InChIKeyOVYVXFLIKGGZMA-SQFISAMPSA-N
MW274.28 g/mol
LogP2.80
Rot. Bonds2

About (2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile

(2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile (PubChem CID 6069069) has the molecular formula C17H10N2O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is (2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile.

Molecular Properties

Compound Name(2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile
PubChem CID6069069
Molecular FormulaC17H10N2O2
Molecular Weight274.28 g/mol
Exact Mass274.07
IUPAC Name(2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile
SMILESN#C/C(C(=O)c1ccccc1)=C1/C(=O)Nc2ccccc21
InChIInChI=1S/C17H10N2O2/c18-10-13(16(20)11-6-2-1-3-7-11)15-12-8-4-5-9-14(12)19-17(15)21/h1-9H,(H,19,21)/b15-13-
InChIKeyOVYVXFLIKGGZMA-SQFISAMPSA-N
XLogP2.80
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.80
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 (2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile?
The IUPAC name of (2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile (CID 6069069) is (2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile.
What is the SMILES notation for (2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile?
The canonical SMILES for (2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile is N#C/C(C(=O)c1ccccc1)=C1/C(=O)Nc2ccccc21.
What is the InChIKey of (2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile?
The InChIKey is OVYVXFLIKGGZMA-SQFISAMPSA-N. The full InChI is InChI=1S/C17H10N2O2/c18-10-13(16(20)11-6-2-1-3-7-11)15-12-8-4-5-9-14(12)19-17(15)21/h1-9H,(H,19,21)/b15-13-.
What are the key properties of (2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile?
(2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile has a molecular weight of 274.28 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile is sourced from PubChem (CID 6069069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).