2-[1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile

C22H17ClN4O2 — CID 5279908

IUPAC2-[1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
SMILESN#CC(=C1CCN(C(=O)C(=O)c2c[nH]c3c(Cl)ccnc23)CC1)c1ccccc1
InChIInChI=1S/C22H17ClN4O2/c23-18-6-9-25-19-17(13-26-20(18)19)21(28)22(29)27-10-7-15(8-11-27)16(12-24)14-4-2-1-3-5-14/h1-6,9,13,26H,7-8,10-11H2
InChIKeyCIAMNGHILNDHGO-UHFFFAOYSA-N
MW404.86 g/mol
LogP4.00
Rot. Bonds3

About 2-[1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile

2-[1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile (PubChem CID 5279908) has the molecular formula C22H17ClN4O2 and a molecular weight of 404.86 g/mol. Its IUPAC name is 2-[1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
PubChem CID5279908
Molecular FormulaC22H17ClN4O2
Molecular Weight404.86 g/mol
Exact Mass404.10
IUPAC Name2-[1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
SMILESN#CC(=C1CCN(C(=O)C(=O)c2c[nH]c3c(Cl)ccnc23)CC1)c1ccccc1
InChIInChI=1S/C22H17ClN4O2/c23-18-6-9-25-19-17(13-26-20(18)19)21(28)22(29)27-10-7-15(8-11-27)16(12-24)14-4-2-1-3-5-14/h1-6,9,13,26H,7-8,10-11H2
InChIKeyCIAMNGHILNDHGO-UHFFFAOYSA-N
XLogP4.00
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile?
The IUPAC name of 2-[1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile (CID 5279908) is 2-[1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile.
What is the SMILES notation for 2-[1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile?
The canonical SMILES for 2-[1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile is N#CC(=C1CCN(C(=O)C(=O)c2c[nH]c3c(Cl)ccnc23)CC1)c1ccccc1.
What is the InChIKey of 2-[1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile?
The InChIKey is CIAMNGHILNDHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2/c23-18-6-9-25-19-17(13-26-20(18)19)21(28)22(29)27-10-7-15(8-11-27)16(12-24)14-4-2-1-3-5-14/h1-6,9,13,26H,7-8,10-11H2.
What are the key properties of 2-[1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile?
2-[1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile has a molecular weight of 404.86 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile is sourced from PubChem (CID 5279908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).