3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one

C26H23BrN2O4 — CID 108650237

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1cn(C)c2ccccc12
InChIInChI=1S/C26H23BrN2O4/c1-3-4-11-29-23(18-14-28(2)19-8-6-5-7-17(18)19)22(25(31)26(29)32)24(30)21-13-15-12-16(27)9-10-20(15)33-21/h5-10,12-14,23,31H,3-4,11H2,1-2H3
InChIKeyVYYOVQFCTXHKOH-UHFFFAOYSA-N
MW507.38 g/mol
LogP6.07
Rot. Bonds6

About 3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one (PubChem CID 108650237) has the molecular formula C26H23BrN2O4 and a molecular weight of 507.38 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one
PubChem CID108650237
Molecular FormulaC26H23BrN2O4
Molecular Weight507.38 g/mol
Exact Mass506.08
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1cn(C)c2ccccc12
InChIInChI=1S/C26H23BrN2O4/c1-3-4-11-29-23(18-14-28(2)19-8-6-5-7-17(18)19)22(25(31)26(29)32)24(30)21-13-15-12-16(27)9-10-20(15)33-21/h5-10,12-14,23,31H,3-4,11H2,1-2H3
InChIKeyVYYOVQFCTXHKOH-UHFFFAOYSA-N
XLogP6.07
TPSA75.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.38
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-pyridin-4-yl-2H-pyrrol-5-one
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3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
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3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
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3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
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3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one
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3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-phenyl-2H-pyrrol-5-one
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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)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108618224

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one (CID 108650237) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one is CCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1cn(C)c2ccccc12.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one?
The InChIKey is VYYOVQFCTXHKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O4/c1-3-4-11-29-23(18-14-28(2)19-8-6-5-7-17(18)19)22(25(31)26(29)32)24(30)21-13-15-12-16(27)9-10-20(15)33-21/h5-10,12-14,23,31H,3-4,11H2,1-2H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one has a molecular weight of 507.38 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108650237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).