3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-pyridin-1-ium-2-yl-2H-pyrrol-5-one

C21H20N3O3+ — CID 4753252

IUPAC3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-pyridin-1-ium-2-yl-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1cccc[nH+]1
InChIInChI=1S/C21H19N3O3/c1-13(25)18-19(17-8-4-5-10-22-17)24(21(27)20(18)26)11-9-14-12-23-16-7-3-2-6-15(14)16/h2-8,10,12,19,23,26H,9,11H2,1H3/p+1
InChIKeyXCKLQAQILIQCIB-UHFFFAOYSA-O
MW362.41 g/mol
LogP2.51
Rot. Bonds5

About 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-pyridin-1-ium-2-yl-2H-pyrrol-5-one

3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-pyridin-1-ium-2-yl-2H-pyrrol-5-one (PubChem CID 4753252) has the molecular formula C21H20N3O3+ and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-pyridin-1-ium-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-pyridin-1-ium-2-yl-2H-pyrrol-5-one
PubChem CID4753252
Molecular FormulaC21H20N3O3+
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-pyridin-1-ium-2-yl-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1cccc[nH+]1
InChIInChI=1S/C21H19N3O3/c1-13(25)18-19(17-8-4-5-10-22-17)24(21(27)20(18)26)11-9-14-12-23-16-7-3-2-6-15(14)16/h2-8,10,12,19,23,26H,9,11H2,1H3/p+1
InChIKeyXCKLQAQILIQCIB-UHFFFAOYSA-O
XLogP2.51
TPSA87.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
CID 3349682
(2R)-3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 1092602
3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 4747422
(2R)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
CID 981224
3-acetyl-2-(2-fluoro-4-methylphenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one;carbon dioxide
CID 159608792
[3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-yl] acetate
CID 118231522
methyl 4-[3-acetyl-4-amino-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
CID 90036123
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108696530
(2S)-3-acetyl-4-hydroxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 40713736
(2S)-3-acetyl-4-hydroxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-pyridin-2-yl-2H-pyrrol-5-one
CID 40696996
(2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
CID 40713766
(3S)-1-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 6967212

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-pyridin-1-ium-2-yl-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-pyridin-1-ium-2-yl-2H-pyrrol-5-one (CID 4753252) is 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-pyridin-1-ium-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-pyridin-1-ium-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-pyridin-1-ium-2-yl-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1cccc[nH+]1.
What is the InChIKey of 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-pyridin-1-ium-2-yl-2H-pyrrol-5-one?
The InChIKey is XCKLQAQILIQCIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19N3O3/c1-13(25)18-19(17-8-4-5-10-22-17)24(21(27)20(18)26)11-9-14-12-23-16-7-3-2-6-15(14)16/h2-8,10,12,19,23,26H,9,11H2,1H3/p+1.
What are the key properties of 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-pyridin-1-ium-2-yl-2H-pyrrol-5-one?
3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-pyridin-1-ium-2-yl-2H-pyrrol-5-one has a molecular weight of 362.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-pyridin-1-ium-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 4753252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).