2-[1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile

C23H20N4O3 — CID 5279812

IUPAC2-[1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
SMILESCOc1ccnc2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12
InChIInChI=1S/C23H20N4O3/c1-30-19-7-10-25-22-20(19)18(14-26-22)21(28)23(29)27-11-8-16(9-12-27)17(13-24)15-5-3-2-4-6-15/h2-7,10,14H,8-9,11-12H2,1H3,(H,25,26)
InChIKeyUXDCOZNOPMRQEO-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.35
Rot. Bonds4

About 2-[1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile

2-[1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile (PubChem CID 5279812) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
PubChem CID5279812
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name2-[1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
SMILESCOc1ccnc2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12
InChIInChI=1S/C23H20N4O3/c1-30-19-7-10-25-22-20(19)18(14-26-22)21(28)23(29)27-11-8-16(9-12-27)17(13-24)15-5-3-2-4-6-15/h2-7,10,14H,8-9,11-12H2,1H3,(H,25,26)
InChIKeyUXDCOZNOPMRQEO-UHFFFAOYSA-N
XLogP3.35
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile?
The IUPAC name of 2-[1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile (CID 5279812) is 2-[1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile.
What is the SMILES notation for 2-[1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile?
The canonical SMILES for 2-[1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile is COc1ccnc2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12.
What is the InChIKey of 2-[1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile?
The InChIKey is UXDCOZNOPMRQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-30-19-7-10-25-22-20(19)18(14-26-22)21(28)23(29)27-11-8-16(9-12-27)17(13-24)15-5-3-2-4-6-15/h2-7,10,14H,8-9,11-12H2,1H3,(H,25,26).
What are the key properties of 2-[1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile?
2-[1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile has a molecular weight of 400.44 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile is sourced from PubChem (CID 5279812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).