[3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-yl] acetate

C25H24N2O4 — CID 118231522

IUPAC[3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-yl] acetate
SMILESCC(=O)OC1=C(C(C)=O)C(c2ccc(C)cc2)N(CCc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C25H24N2O4/c1-15-8-10-18(11-9-15)23-22(16(2)28)24(31-17(3)29)25(30)27(23)13-12-19-14-26-21-7-5-4-6-20(19)21/h4-11,14,23,26H,12-13H2,1-3H3
InChIKeyUPGSCMCXCRIARX-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.01
Rot. Bonds6

About [3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-yl] acetate

[3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-yl] acetate (PubChem CID 118231522) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is [3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-yl] acetate.

Molecular Properties

Compound Name[3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-yl] acetate
PubChem CID118231522
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name[3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-yl] acetate
SMILESCC(=O)OC1=C(C(C)=O)C(c2ccc(C)cc2)N(CCc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C25H24N2O4/c1-15-8-10-18(11-9-15)23-22(16(2)28)24(31-17(3)29)25(30)27(23)13-12-19-14-26-21-7-5-4-6-20(19)21/h4-11,14,23,26H,12-13H2,1-3H3
InChIKeyUPGSCMCXCRIARX-UHFFFAOYSA-N
XLogP4.01
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
methyl 4-[3-acetyl-4-amino-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
CID 90036123
3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 4747422
(4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17038178
(2R)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
CID 981224
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1497556
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5299916
(2R)-3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 1092602
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 51439980
3-acetyl-2-(2-fluoro-4-methylphenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one;carbon dioxide
CID 159608792
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1497505
3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-pyridin-1-ium-2-yl-2H-pyrrol-5-one
CID 4753252

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-yl] acetate?
The IUPAC name of [3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-yl] acetate (CID 118231522) is [3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-yl] acetate.
What is the SMILES notation for [3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-yl] acetate?
The canonical SMILES for [3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-yl] acetate is CC(=O)OC1=C(C(C)=O)C(c2ccc(C)cc2)N(CCc2c[nH]c3ccccc23)C1=O.
What is the InChIKey of [3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-yl] acetate?
The InChIKey is UPGSCMCXCRIARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-15-8-10-18(11-9-15)23-22(16(2)28)24(31-17(3)29)25(30)27(23)13-12-19-14-26-21-7-5-4-6-20(19)21/h4-11,14,23,26H,12-13H2,1-3H3.
What are the key properties of [3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-yl] acetate?
[3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-yl] acetate has a molecular weight of 416.48 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-yl] acetate is sourced from PubChem (CID 118231522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).