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

C23H21BrN2O4 — CID 3564285

IUPAC3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cccc(Br)c1
InChIInChI=1S/C23H21BrN2O4/c1-25(2)10-11-26-20(15-7-5-8-16(24)12-15)19(22(28)23(26)29)21(27)18-13-14-6-3-4-9-17(14)30-18/h3-9,12-13,20,28H,10-11H2,1-2H3
InChIKeySAQQPOHVEIJYJD-UHFFFAOYSA-N
MW469.34 g/mol
LogP4.34
Rot. Bonds6

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

3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one (PubChem CID 3564285) has the molecular formula C23H21BrN2O4 and a molecular weight of 469.34 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one
PubChem CID3564285
Molecular FormulaC23H21BrN2O4
Molecular Weight469.34 g/mol
Exact Mass468.07
IUPAC Name3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cccc(Br)c1
InChIInChI=1S/C23H21BrN2O4/c1-25(2)10-11-26-20(15-7-5-8-16(24)12-15)19(22(28)23(26)29)21(27)18-13-14-6-3-4-9-17(14)30-18/h3-9,12-13,20,28H,10-11H2,1-2H3
InChIKeySAQQPOHVEIJYJD-UHFFFAOYSA-N
XLogP4.34
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-BR-PH)-4-(2-Furoyl)-3-HO-1-(3-methoxypropyl)-1,5-dihydro-2H-pyrrol-2-one
CID 661728
4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 2918603
methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(morpholin-4-yl)ethyl]-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]benzoate
CID 3773258
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 662154
1-(2-(dimethylamino)ethyl)-5-(4-fluorophenyl)-3-hydroxy-4-(7-methoxybenzofuran-2-carbonyl)-1H-pyrrol-2(5H)-one
CID 664060
5-(3-bromophenyl)-1-(furan-2-ylmethyl)-3-hydroxy-4-[(5-methylfuran-2-yl)carbonyl]-1,5-dihydro-2H-pyrrol-2-one
CID 2934100
3-Hydroxy-4-[(5-methyl(2-furyl))carbonyl]-1-(2-morpholin-4-ylethyl)-5-(3-propo xyphenyl)-3-pyrrolin-2-one
CID 3724835
4-(1-benzofuran-2-carbonyl)-5-(3-fluorophenyl)-3-hydroxy-1-[2-(morpholin-4-yl)ethyl]-2,5-dihydro-1H-pyrrol-2-one
CID 4342649
1-[2-(Diethylamino)ethyl]-5-(4-fluorophenyl)-3-hydroxy-4-[(7-methoxybenzo[d]fu ran-2-yl)carbonyl]-3-pyrrolin-2-one
CID 4370788
5-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 4966753
(5-Bromo-3-methyl-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 1248175
1-benzyl-5-(3-ethoxyphenyl)-3-hydroxy-4-(5-methyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-one
CID 4611776

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one (CID 3564285) is 3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one is CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cccc(Br)c1.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is SAQQPOHVEIJYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O4/c1-25(2)10-11-26-20(15-7-5-8-16(24)12-15)19(22(28)23(26)29)21(27)18-13-14-6-3-4-9-17(14)30-18/h3-9,12-13,20,28H,10-11H2,1-2H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 469.34 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 3564285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).