3-(5-bromo-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

C26H27BrN2O5 — CID 108595435

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C26H27BrN2O5/c1-4-33-19-9-6-16(7-10-19)23-22(25(31)26(32)29(23)13-5-12-28(2)3)24(30)21-15-17-14-18(27)8-11-20(17)34-21/h6-11,14-15,23,31H,4-5,12-13H2,1-3H3
InChIKeySSSUAELGDRQLTL-UHFFFAOYSA-N
MW527.42 g/mol
LogP5.12
Rot. Bonds9

About 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108595435) has the molecular formula C26H27BrN2O5 and a molecular weight of 527.42 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID108595435
Molecular FormulaC26H27BrN2O5
Molecular Weight527.42 g/mol
Exact Mass526.11
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C26H27BrN2O5/c1-4-33-19-9-6-16(7-10-19)23-22(25(31)26(32)29(23)13-5-12-28(2)3)24(30)21-15-17-14-18(27)8-11-20(17)34-21/h6-11,14-15,23,31H,4-5,12-13H2,1-3H3
InChIKeySSSUAELGDRQLTL-UHFFFAOYSA-N
XLogP5.12
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108594790
(2R)-3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 28662166
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108595434
3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108643836
1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 2918514
3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108615907
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108644090
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108585299
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108636461
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108635063
3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 3487299
3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
CID 108664016

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 108595435) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is CCOc1ccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is SSSUAELGDRQLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O5/c1-4-33-19-9-6-16(7-10-19)23-22(25(31)26(32)29(23)13-5-12-28(2)3)24(30)21-15-17-14-18(27)8-11-20(17)34-21/h6-11,14-15,23,31H,4-5,12-13H2,1-3H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 527.42 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108595435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).