4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile

C23H25N3O — CID 10067030

IUPAC4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile
SMILESCN(C)[C@H]1CCN(CCc2cc3cc(-c4ccc(C#N)cc4)ccc3o2)C1
InChIInChI=1S/C23H25N3O/c1-25(2)21-9-11-26(16-21)12-10-22-14-20-13-19(7-8-23(20)27-22)18-5-3-17(15-24)4-6-18/h3-8,13-14,21H,9-12,16H2,1-2H3/t21-/m0/s1
InChIKeyARDRZCADVURIHZ-NRFANRHFSA-N
MW359.47 g/mol
LogP4.15
Rot. Bonds5

About 4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile

4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile (PubChem CID 10067030) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile
PubChem CID10067030
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile
SMILESCN(C)[C@H]1CCN(CCc2cc3cc(-c4ccc(C#N)cc4)ccc3o2)C1
InChIInChI=1S/C23H25N3O/c1-25(2)21-9-11-26(16-21)12-10-22-14-20-13-19(7-8-23(20)27-22)18-5-3-17(15-24)4-6-18/h3-8,13-14,21H,9-12,16H2,1-2H3/t21-/m0/s1
InChIKeyARDRZCADVURIHZ-NRFANRHFSA-N
XLogP4.15
TPSA43.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile?
The IUPAC name of 4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile (CID 10067030) is 4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile is CN(C)[C@H]1CCN(CCc2cc3cc(-c4ccc(C#N)cc4)ccc3o2)C1.
What is the InChIKey of 4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile?
The InChIKey is ARDRZCADVURIHZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N3O/c1-25(2)21-9-11-26(16-21)12-10-22-14-20-13-19(7-8-23(20)27-22)18-5-3-17(15-24)4-6-18/h3-8,13-14,21H,9-12,16H2,1-2H3/t21-/m0/s1.
What are the key properties of 4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile?
4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile has a molecular weight of 359.47 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile is sourced from PubChem (CID 10067030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).