3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]benzonitrile

C23H25N3O — CID 11631843

IUPAC3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]benzonitrile
SMILESC[C@@H]1CCCN1CCc1cc2cc(CNc3cccc(C#N)c3)ccc2o1
InChIInChI=1S/C23H25N3O/c1-17-4-3-10-26(17)11-9-22-14-20-12-19(7-8-23(20)27-22)16-25-21-6-2-5-18(13-21)15-24/h2,5-8,12-14,17,25H,3-4,9-11,16H2,1H3/t17-/m1/s1
InChIKeyJYILQCIUBRLUII-QGZVFWFLSA-N
MW359.47 g/mol
LogP4.94
Rot. Bonds6

About 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]benzonitrile

3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]benzonitrile (PubChem CID 11631843) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]benzonitrile
PubChem CID11631843
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]benzonitrile
SMILESC[C@@H]1CCCN1CCc1cc2cc(CNc3cccc(C#N)c3)ccc2o1
InChIInChI=1S/C23H25N3O/c1-17-4-3-10-26(17)11-9-22-14-20-12-19(7-8-23(20)27-22)16-25-21-6-2-5-18(13-21)15-24/h2,5-8,12-14,17,25H,3-4,9-11,16H2,1H3/t17-/m1/s1
InChIKeyJYILQCIUBRLUII-QGZVFWFLSA-N
XLogP4.94
TPSA52.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]benzonitrile?
The IUPAC name of 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]benzonitrile (CID 11631843) is 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]benzonitrile.
What is the SMILES notation for 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]benzonitrile?
The canonical SMILES for 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]benzonitrile is C[C@@H]1CCCN1CCc1cc2cc(CNc3cccc(C#N)c3)ccc2o1.
What is the InChIKey of 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]benzonitrile?
The InChIKey is JYILQCIUBRLUII-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25N3O/c1-17-4-3-10-26(17)11-9-22-14-20-12-19(7-8-23(20)27-22)16-25-21-6-2-5-18(13-21)15-24/h2,5-8,12-14,17,25H,3-4,9-11,16H2,1H3/t17-/m1/s1.
What are the key properties of 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]benzonitrile?
3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]benzonitrile has a molecular weight of 359.47 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]benzonitrile is sourced from PubChem (CID 11631843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).