3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one

C29H20ClFN2O4 — CID 108695686

IUPAC3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(CCc2ccc(F)cc2)C1c1c[nH]c2ccccc12)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C29H20ClFN2O4/c30-18-7-10-23-17(13-18)14-24(37-23)27(34)25-26(21-15-32-22-4-2-1-3-20(21)22)33(29(36)28(25)35)12-11-16-5-8-19(31)9-6-16/h1-10,13-15,26,32,35H,11-12H2
InChIKeyDBNXZBIXVFNZKI-UHFFFAOYSA-N
MW514.94 g/mol
LogP6.53
Rot. Bonds6

About 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one

3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one (PubChem CID 108695686) has the molecular formula C29H20ClFN2O4 and a molecular weight of 514.94 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one
PubChem CID108695686
Molecular FormulaC29H20ClFN2O4
Molecular Weight514.94 g/mol
Exact Mass514.11
IUPAC Name3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(CCc2ccc(F)cc2)C1c1c[nH]c2ccccc12)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C29H20ClFN2O4/c30-18-7-10-23-17(13-18)14-24(37-23)27(34)25-26(21-15-32-22-4-2-1-3-20(21)22)33(29(36)28(25)35)12-11-16-5-8-19(31)9-6-16/h1-10,13-15,26,32,35H,11-12H2
InChIKeyDBNXZBIXVFNZKI-UHFFFAOYSA-N
XLogP6.53
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.94
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108695012
1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108695687
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108594352
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108609795
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(1H-indol-3-yl)-1-propyl-2H-pyrrol-5-one
CID 108646633
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(1H-indol-3-yl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108603887
1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108695685
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
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108690757
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(1H-indol-3-yl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108603410
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one
CID 108604151

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one?
The IUPAC name of 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) is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-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-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(CCc2ccc(F)cc2)C1c1c[nH]c2ccccc12)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one?
The InChIKey is DBNXZBIXVFNZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClFN2O4/c30-18-7-10-23-17(13-18)14-24(37-23)27(34)25-26(21-15-32-22-4-2-1-3-20(21)22)33(29(36)28(25)35)12-11-16-5-8-19(31)9-6-16/h1-10,13-15,26,32,35H,11-12H2.
What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one?
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one has a molecular weight of 514.94 g/mol, XLogP of 6.53, 6 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-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108695686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).