4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3H-isoindol-5-yl]benzonitrile

C22H23N3O — CID 68729339

IUPAC4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3H-isoindol-5-yl]benzonitrile
SMILESCC1CCCN1CCN1Cc2cc(-c3ccc(C#N)cc3)ccc2C1=O
InChIInChI=1S/C22H23N3O/c1-16-3-2-10-24(16)11-12-25-15-20-13-19(8-9-21(20)22(25)26)18-6-4-17(14-23)5-7-18/h4-9,13,16H,2-3,10-12,15H2,1H3
InChIKeyVKDSWJFAIIVEQX-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.67
Rot. Bonds4

About 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3H-isoindol-5-yl]benzonitrile

4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3H-isoindol-5-yl]benzonitrile (PubChem CID 68729339) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3H-isoindol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3H-isoindol-5-yl]benzonitrile
PubChem CID68729339
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3H-isoindol-5-yl]benzonitrile
SMILESCC1CCCN1CCN1Cc2cc(-c3ccc(C#N)cc3)ccc2C1=O
InChIInChI=1S/C22H23N3O/c1-16-3-2-10-24(16)11-12-25-15-20-13-19(8-9-21(20)22(25)26)18-6-4-17(14-23)5-7-18/h4-9,13,16H,2-3,10-12,15H2,1H3
InChIKeyVKDSWJFAIIVEQX-UHFFFAOYSA-N
XLogP3.67
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3H-isoindol-5-yl]benzonitrile?
The IUPAC name of 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3H-isoindol-5-yl]benzonitrile (CID 68729339) is 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3H-isoindol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3H-isoindol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3H-isoindol-5-yl]benzonitrile is CC1CCCN1CCN1Cc2cc(-c3ccc(C#N)cc3)ccc2C1=O.
What is the InChIKey of 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3H-isoindol-5-yl]benzonitrile?
The InChIKey is VKDSWJFAIIVEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c1-16-3-2-10-24(16)11-12-25-15-20-13-19(8-9-21(20)22(25)26)18-6-4-17(14-23)5-7-18/h4-9,13,16H,2-3,10-12,15H2,1H3.
What are the key properties of 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3H-isoindol-5-yl]benzonitrile?
4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3H-isoindol-5-yl]benzonitrile has a molecular weight of 345.45 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3H-isoindol-5-yl]benzonitrile is sourced from PubChem (CID 68729339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).