3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one

C22H21N3O4 — CID 3821970

IUPAC3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
SMILESCN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccccn1
InChIInChI=1S/C22H21N3O4/c1-24(2)11-12-25-19(15-8-5-6-10-23-15)18(21(27)22(25)28)20(26)17-13-14-7-3-4-9-16(14)29-17/h3-10,13,19,27H,11-12H2,1-2H3
InChIKeyVYBODRXOUCZKEV-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.97
Rot. Bonds6

About 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one (PubChem CID 3821970) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
PubChem CID3821970
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
SMILESCN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccccn1
InChIInChI=1S/C22H21N3O4/c1-24(2)11-12-25-19(15-8-5-6-10-23-15)18(21(27)22(25)28)20(26)17-13-14-7-3-4-9-16(14)29-17/h3-10,13,19,27H,11-12H2,1-2H3
InChIKeyVYBODRXOUCZKEV-UHFFFAOYSA-N
XLogP2.97
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one (CID 3821970) is 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one is CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccccn1.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one?
The InChIKey is VYBODRXOUCZKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-24(2)11-12-25-19(15-8-5-6-10-23-15)18(21(27)22(25)28)20(26)17-13-14-7-3-4-9-16(14)29-17/h3-10,13,19,27H,11-12H2,1-2H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one has a molecular weight of 391.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 3821970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).