4-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile

C22H22N2O — CID 11255988

IUPAC4-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile
SMILESC[C@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIInChI=1S/C22H22N2O/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18/h4-9,13-14,16H,2-3,10-12H2,1H3/t16-/m0/s1
InChIKeyKFHYZKCRXNRKRC-INIZCTEOSA-N
MW330.43 g/mol
LogP5.00
Rot. Bonds4

About 4-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile

4-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile (PubChem CID 11255988) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile
PubChem CID11255988
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name4-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile
SMILESC[C@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIInChI=1S/C22H22N2O/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18/h4-9,13-14,16H,2-3,10-12H2,1H3/t16-/m0/s1
InChIKeyKFHYZKCRXNRKRC-INIZCTEOSA-N
XLogP5.00
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile?
The IUPAC name of 4-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile (CID 11255988) is 4-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile is C[C@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1.
What is the InChIKey of 4-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile?
The InChIKey is KFHYZKCRXNRKRC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22N2O/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18/h4-9,13-14,16H,2-3,10-12H2,1H3/t16-/m0/s1.
What are the key properties of 4-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile?
4-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile has a molecular weight of 330.43 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile is sourced from PubChem (CID 11255988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).