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

C22H28N2O4 — CID 108610128

IUPAC4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1c(C)[nH]c2ccccc12
InChIInChI=1S/C22H28N2O4/c1-13(2)12-17(25)19-20(24(10-7-11-28-4)22(27)21(19)26)18-14(3)23-16-9-6-5-8-15(16)18/h5-6,8-9,13,20,23,26H,7,10-12H2,1-4H3
InChIKeyPRXKIOGGVWXTAK-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.82
Rot. Bonds8

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

4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one (PubChem CID 108610128) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one
PubChem CID108610128
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1c(C)[nH]c2ccccc12
InChIInChI=1S/C22H28N2O4/c1-13(2)12-17(25)19-20(24(10-7-11-28-4)22(27)21(19)26)18-14(3)23-16-9-6-5-8-15(16)18/h5-6,8-9,13,20,23,26H,7,10-12H2,1-4H3
InChIKeyPRXKIOGGVWXTAK-UHFFFAOYSA-N
XLogP3.82
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2-(1-methylindol-3-yl)-2H-pyrrol-5-one
CID 108605873
2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108580522
2-(furan-2-yl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 43859958
4-hydroxy-1-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one
CID 108686353
1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one
CID 108686527
4-hydroxy-1-(2-methoxyethyl)-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108661161
4-hydroxy-2-(1H-indol-3-yl)-3-(3-methylbutanoyl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108603437
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610111
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610098
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(1H-indol-3-yl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108604568
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610092
2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
CID 108603176

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one (CID 108610128) is 4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1c(C)[nH]c2ccccc12.
What is the InChIKey of 4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one?
The InChIKey is PRXKIOGGVWXTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-13(2)12-17(25)19-20(24(10-7-11-28-4)22(27)21(19)26)18-14(3)23-16-9-6-5-8-15(16)18/h5-6,8-9,13,20,23,26H,7,10-12H2,1-4H3.
What are the key properties of 4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one?
4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one has a molecular weight of 384.48 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108610128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).