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

C23H22N2O5 — CID 646970

IUPAC3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O
InChIInChI=1S/C23H22N2O5/c1-13(26)20-21(14-7-8-18(27)19(11-14)30-2)25(23(29)22(20)28)10-9-15-12-24-17-6-4-3-5-16(15)17/h3-8,11-12,21,24,27-28H,9-10H2,1-2H3
InChIKeyKMXOCHBBGUIBEI-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.41
Rot. Bonds6

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

3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one (PubChem CID 646970) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
PubChem CID646970
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O
InChIInChI=1S/C23H22N2O5/c1-13(26)20-21(14-7-8-18(27)19(11-14)30-2)25(23(29)22(20)28)10-9-15-12-24-17-6-4-3-5-16(15)17/h3-8,11-12,21,24,27-28H,9-10H2,1-2H3
InChIKeyKMXOCHBBGUIBEI-UHFFFAOYSA-N
XLogP3.41
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one (CID 646970) is 3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one is COc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O.
What is the InChIKey of 3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one?
The InChIKey is KMXOCHBBGUIBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-13(26)20-21(14-7-8-18(27)19(11-14)30-2)25(23(29)22(20)28)10-9-15-12-24-17-6-4-3-5-16(15)17/h3-8,11-12,21,24,27-28H,9-10H2,1-2H3.
What are the key properties of 3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one?
3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one has a molecular weight of 406.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one is sourced from PubChem (CID 646970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).