4-[4-(4-formylphenyl)-6-(1-methylpyrrol-2-yl)-2-pyridinyl]benzonitrile

C24H17N3O — CID 166127873

IUPAC4-[4-(4-formylphenyl)-6-(1-methylpyrrol-2-yl)-2-pyridinyl]benzonitrile
SMILESCn1cccc1-c1cc(-c2ccc(C=O)cc2)cc(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C24H17N3O/c1-27-12-2-3-24(27)23-14-21(19-8-6-18(16-28)7-9-19)13-22(26-23)20-10-4-17(15-25)5-11-20/h2-14,16H,1H3
InChIKeyJBMWZSFBKZDCCL-UHFFFAOYSA-N
MW363.42 g/mol
LogP5.11
Rot. Bonds4

About 4-[4-(4-formylphenyl)-6-(1-methylpyrrol-2-yl)-2-pyridinyl]benzonitrile

4-[4-(4-formylphenyl)-6-(1-methylpyrrol-2-yl)-2-pyridinyl]benzonitrile (PubChem CID 166127873) has the molecular formula C24H17N3O and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[4-(4-formylphenyl)-6-(1-methylpyrrol-2-yl)-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-formylphenyl)-6-(1-methylpyrrol-2-yl)-2-pyridinyl]benzonitrile
PubChem CID166127873
Molecular FormulaC24H17N3O
Molecular Weight363.42 g/mol
Exact Mass363.14
IUPAC Name4-[4-(4-formylphenyl)-6-(1-methylpyrrol-2-yl)-2-pyridinyl]benzonitrile
SMILESCn1cccc1-c1cc(-c2ccc(C=O)cc2)cc(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C24H17N3O/c1-27-12-2-3-24(27)23-14-21(19-8-6-18(16-28)7-9-19)13-22(26-23)20-10-4-17(15-25)5-11-20/h2-14,16H,1H3
InChIKeyJBMWZSFBKZDCCL-UHFFFAOYSA-N
XLogP5.11
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylbenzyl)-1H-indole-3-carbaldehyde
CID 775565
4-[(3-formyl-1H-indol-1-yl)methyl]benzonitrile
CID 880868
4-Pyridin-2-ylbenzaldehyde
CID 1515240
(4-Phenylphenyl)-[4-(2-pyridylmethyl)piperazino]methanone
CID 1148103
N-(4-tert-butylphenyl)-4-(3-cyanopyridin-2-yl)benzamide
CID 11164115
N-(4-(pyridin-2-yl)benzyl)-N-(2-(dibutylamino)ethyl)-4-pentylbenzamide
CID 11237615
5-(4-benzoylphenyl)-1-methyl-1H-pyrrole-2-carbonitrile
CID 24987376
(2E)-1-(4-methylphenyl)-3-{1-[(4-methylpiperazin-1-yl)methyl]-1H-indol-3-yl}prop-2-en-1-one
CID 6226346
4-[1-(1-Methyl-piperidin-2-ylmethyl)-1H-indole-3-carbonyl]-naphthalene-1-carbonitrile
CID 11690003
2-(2-Oxo-2-p-tolyl-ethyl)-1-propyl-3,4-dihydro-pyrrolo[1,2-a]pyrazin-2-ium
CID 12005773
2-(4-Benzyl-piperazin-1-yl)-1-(1-methyl-1H-pyrrol-2-yl)-2-phenyl-ethanone
CID 44398390
N-(2-(dibutylamino)ethyl)-4-pentyl-N-((6-phenylpyridin-3-yl)methyl)benzamide
CID 44420385

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-formylphenyl)-6-(1-methylpyrrol-2-yl)-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[4-(4-formylphenyl)-6-(1-methylpyrrol-2-yl)-2-pyridinyl]benzonitrile (CID 166127873) is 4-[4-(4-formylphenyl)-6-(1-methylpyrrol-2-yl)-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[4-(4-formylphenyl)-6-(1-methylpyrrol-2-yl)-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[4-(4-formylphenyl)-6-(1-methylpyrrol-2-yl)-2-pyridinyl]benzonitrile is Cn1cccc1-c1cc(-c2ccc(C=O)cc2)cc(-c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[4-(4-formylphenyl)-6-(1-methylpyrrol-2-yl)-2-pyridinyl]benzonitrile?
The InChIKey is JBMWZSFBKZDCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O/c1-27-12-2-3-24(27)23-14-21(19-8-6-18(16-28)7-9-19)13-22(26-23)20-10-4-17(15-25)5-11-20/h2-14,16H,1H3.
What are the key properties of 4-[4-(4-formylphenyl)-6-(1-methylpyrrol-2-yl)-2-pyridinyl]benzonitrile?
4-[4-(4-formylphenyl)-6-(1-methylpyrrol-2-yl)-2-pyridinyl]benzonitrile has a molecular weight of 363.42 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-formylphenyl)-6-(1-methylpyrrol-2-yl)-2-pyridinyl]benzonitrile is sourced from PubChem (CID 166127873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).