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

C24H24N2O5 — CID 3157602

IUPAC3-acetyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O
InChIInChI=1S/C24H24N2O5/c1-3-31-20-12-15(8-9-19(20)28)22-21(14(2)27)23(29)24(30)26(22)11-10-16-13-25-18-7-5-4-6-17(16)18/h4-9,12-13,22,25,28-29H,3,10-11H2,1-2H3
InChIKeyFENGQNVVDWLKOH-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.80
Rot. Bonds7

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

3-acetyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one (PubChem CID 3157602) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-acetyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
PubChem CID3157602
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name3-acetyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O
InChIInChI=1S/C24H24N2O5/c1-3-31-20-12-15(8-9-19(20)28)22-21(14(2)27)23(29)24(30)26(22)11-10-16-13-25-18-7-5-4-6-17(16)18/h4-9,12-13,22,25,28-29H,3,10-11H2,1-2H3
InChIKeyFENGQNVVDWLKOH-UHFFFAOYSA-N
XLogP3.80
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one (CID 3157602) is 3-acetyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one is CCOc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O.
What is the InChIKey of 3-acetyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one?
The InChIKey is FENGQNVVDWLKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-3-31-20-12-15(8-9-19(20)28)22-21(14(2)27)23(29)24(30)26(22)11-10-16-13-25-18-7-5-4-6-17(16)18/h4-9,12-13,22,25,28-29H,3,10-11H2,1-2H3.
What are the key properties of 3-acetyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one?
3-acetyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one has a molecular weight of 420.47 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one is sourced from PubChem (CID 3157602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).