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

C26H28N2O3 — CID 108686527

IUPAC1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one
SMILESCCc1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C26H28N2O3/c1-5-17-10-12-18(13-11-17)28-24(22-16(4)27-20-9-7-6-8-19(20)22)23(25(30)26(28)31)21(29)14-15(2)3/h6-13,15,24,27,30H,5,14H2,1-4H3
InChIKeyGTVCCVCWYXNUCU-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.55
Rot. Bonds6

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

1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one (PubChem CID 108686527) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one
PubChem CID108686527
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one
SMILESCCc1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C26H28N2O3/c1-5-17-10-12-18(13-11-17)28-24(22-16(4)27-20-9-7-6-8-19(20)22)23(25(30)26(28)31)21(29)14-15(2)3/h6-13,15,24,27,30H,5,14H2,1-4H3
InChIKeyGTVCCVCWYXNUCU-UHFFFAOYSA-N
XLogP5.55
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-phenyl-2H-pyrrol-5-one
CID 108638384
4-hydroxy-1-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)-3-propanoyl-2H-pyrrol-5-one
CID 108686611
3-(1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one
CID 108686500
1-(4-ethylphenyl)-4-hydroxy-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108686550
1-(4-ethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108600973
4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one
CID 108610128
(4E)-1-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108686482
1,2-bis(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108642175
1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(1H-indol-3-yl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108681315
2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108645008
2-[4-[2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid
CID 108607699

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one?
The IUPAC name of 1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one (CID 108686527) is 1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one is CCc1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one?
The InChIKey is GTVCCVCWYXNUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-5-17-10-12-18(13-11-17)28-24(22-16(4)27-20-9-7-6-8-19(20)22)23(25(30)26(28)31)21(29)14-15(2)3/h6-13,15,24,27,30H,5,14H2,1-4H3.
What are the key properties of 1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one?
1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one has a molecular weight of 416.52 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108686527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).