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

C24H24N2O4 — CID 118231502

IUPAC3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxy-4-methylphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C)ccc1C1C(C(C)=O)=C(O)C(=O)N1CCc1c[nH]c2ccccc12
InChIInChI=1S/C24H24N2O4/c1-14-8-9-18(20(12-14)30-3)22-21(15(2)27)23(28)24(29)26(22)11-10-16-13-25-19-7-5-4-6-17(16)19/h4-9,12-13,22,25,28H,10-11H2,1-3H3
InChIKeyRPUYLOUEEHPDDS-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.01
Rot. Bonds6

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

3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxy-4-methylphenyl)-2H-pyrrol-5-one (PubChem CID 118231502) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxy-4-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxy-4-methylphenyl)-2H-pyrrol-5-one
PubChem CID118231502
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxy-4-methylphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C)ccc1C1C(C(C)=O)=C(O)C(=O)N1CCc1c[nH]c2ccccc12
InChIInChI=1S/C24H24N2O4/c1-14-8-9-18(20(12-14)30-3)22-21(15(2)27)23(28)24(29)26(22)11-10-16-13-25-19-7-5-4-6-17(16)19/h4-9,12-13,22,25,28H,10-11H2,1-3H3
InChIKeyRPUYLOUEEHPDDS-UHFFFAOYSA-N
XLogP4.01
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxy-4-methylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxy-4-methylphenyl)-2H-pyrrol-5-one (CID 118231502) is 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxy-4-methylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxy-4-methylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxy-4-methylphenyl)-2H-pyrrol-5-one is COc1cc(C)ccc1C1C(C(C)=O)=C(O)C(=O)N1CCc1c[nH]c2ccccc12.
What is the InChIKey of 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxy-4-methylphenyl)-2H-pyrrol-5-one?
The InChIKey is RPUYLOUEEHPDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-14-8-9-18(20(12-14)30-3)22-21(15(2)27)23(28)24(29)26(22)11-10-16-13-25-19-7-5-4-6-17(16)19/h4-9,12-13,22,25,28H,10-11H2,1-3H3.
What are the key properties of 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxy-4-methylphenyl)-2H-pyrrol-5-one?
3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxy-4-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 404.47 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxy-4-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 118231502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).