3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one

C28H18Cl2N2O4 — CID 108681330

IUPAC3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one
SMILESCc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)ccc4o3)C2c2c[nH]c3ccccc23)cc1Cl
InChIInChI=1S/C28H18Cl2N2O4/c1-14-6-8-17(12-20(14)30)32-25(19-13-31-21-5-3-2-4-18(19)21)24(27(34)28(32)35)26(33)23-11-15-10-16(29)7-9-22(15)36-23/h2-13,25,31,34H,1H3
InChIKeyMBMLDZSMUPLJQM-UHFFFAOYSA-N
MW517.37 g/mol
LogP7.31
Rot. Bonds4

About 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one

3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one (PubChem CID 108681330) has the molecular formula C28H18Cl2N2O4 and a molecular weight of 517.37 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one
PubChem CID108681330
Molecular FormulaC28H18Cl2N2O4
Molecular Weight517.37 g/mol
Exact Mass516.06
IUPAC Name3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one
SMILESCc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)ccc4o3)C2c2c[nH]c3ccccc23)cc1Cl
InChIInChI=1S/C28H18Cl2N2O4/c1-14-6-8-17(12-20(14)30)32-25(19-13-31-21-5-3-2-4-18(19)21)24(27(34)28(32)35)26(33)23-11-15-10-16(29)7-9-22(15)36-23/h2-13,25,31,34H,1H3
InChIKeyMBMLDZSMUPLJQM-UHFFFAOYSA-N
XLogP7.31
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.37
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(1H-indol-3-yl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108603887
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 108667959
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108602779
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one
CID 108646456
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-naphthalen-1-yl-2H-pyrrol-5-one
CID 108677525
1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(1H-indol-3-yl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108681315
3-(1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one
CID 108603497
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one
CID 108695686
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 108605018
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108602951
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679255
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one
CID 108684716

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one (CID 108681330) is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one is Cc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)ccc4o3)C2c2c[nH]c3ccccc23)cc1Cl.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one?
The InChIKey is MBMLDZSMUPLJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2N2O4/c1-14-6-8-17(12-20(14)30)32-25(19-13-31-21-5-3-2-4-18(19)21)24(27(34)28(32)35)26(33)23-11-15-10-16(29)7-9-22(15)36-23/h2-13,25,31,34H,1H3.
What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one?
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one has a molecular weight of 517.37 g/mol, XLogP of 7.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108681330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).