4-hydroxy-1-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one

C25H26N2O4 — CID 108686353

IUPAC4-hydroxy-1-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one
SMILESCOc1cccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2c(C)[nH]c3ccccc23)c1
InChIInChI=1S/C25H26N2O4/c1-14(2)12-20(28)22-23(21-15(3)26-19-11-6-5-10-18(19)21)27(25(30)24(22)29)16-8-7-9-17(13-16)31-4/h5-11,13-14,23,26,29H,12H2,1-4H3
InChIKeyZQGXBLBDKAEBSS-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.00
Rot. Bonds6

About 4-hydroxy-1-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one

4-hydroxy-1-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one (PubChem CID 108686353) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 4-hydroxy-1-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-1-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one
PubChem CID108686353
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name4-hydroxy-1-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one
SMILESCOc1cccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2c(C)[nH]c3ccccc23)c1
InChIInChI=1S/C25H26N2O4/c1-14(2)12-20(28)22-23(21-15(3)26-19-11-6-5-10-18(19)21)27(25(30)24(22)29)16-8-7-9-17(13-16)31-4/h5-11,13-14,23,26,29H,12H2,1-4H3
InChIKeyZQGXBLBDKAEBSS-UHFFFAOYSA-N
XLogP5.00
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one
CID 108686527
4-hydroxy-1-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)-3-propanoyl-2H-pyrrol-5-one
CID 108686611
4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one
CID 108610128
ethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699357
1-(3-ethoxyphenyl)-4-hydroxy-2-(1H-indol-3-yl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108680880
4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 108666217
4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-3-propanoyl-2H-pyrrol-5-one
CID 108677159
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108686336
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one
CID 108686630
methyl 3-[4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108665703
N-[3-[4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
CID 108666130
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108686312

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-1-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one (CID 108686353) is 4-hydroxy-1-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-1-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-1-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one is COc1cccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2c(C)[nH]c3ccccc23)c1.
What is the InChIKey of 4-hydroxy-1-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one?
The InChIKey is ZQGXBLBDKAEBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-14(2)12-20(28)22-23(21-15(3)26-19-11-6-5-10-18(19)21)27(25(30)24(22)29)16-8-7-9-17(13-16)31-4/h5-11,13-14,23,26,29H,12H2,1-4H3.
What are the key properties of 4-hydroxy-1-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one?
4-hydroxy-1-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one has a molecular weight of 418.49 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108686353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).