3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one

C24H26N2O3S — CID 108696530

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
SMILESCc1ccsc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1CCc1c[nH]c2ccccc12
InChIInChI=1S/C24H26N2O3S/c1-14-10-12-30-21(14)19-18(22(28)24(2,3)4)20(27)23(29)26(19)11-9-15-13-25-17-8-6-5-7-16(15)17/h5-8,10,12-13,19,25,27H,9,11H2,1-4H3
InChIKeyGGJFQWWHMALFCE-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.09
Rot. Bonds5

About 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one

3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one (PubChem CID 108696530) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
PubChem CID108696530
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
SMILESCc1ccsc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1CCc1c[nH]c2ccccc12
InChIInChI=1S/C24H26N2O3S/c1-14-10-12-30-21(14)19-18(22(28)24(2,3)4)20(27)23(29)26(19)11-9-15-13-25-17-8-6-5-7-16(15)17/h5-8,10,12-13,19,25,27H,9,11H2,1-4H3
InChIKeyGGJFQWWHMALFCE-UHFFFAOYSA-N
XLogP5.09
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108661394
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696481
(4Z)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696496
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108662431
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696529
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696526
3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
CID 3349682
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(1H-indol-3-yl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108603432
(2R)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
CID 981224
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696543
3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-pyridin-1-ium-2-yl-2H-pyrrol-5-one
CID 4753252
3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 4747422

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one (CID 108696530) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one is Cc1ccsc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1CCc1c[nH]c2ccccc12.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
The InChIKey is GGJFQWWHMALFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-14-10-12-30-21(14)19-18(22(28)24(2,3)4)20(27)23(29)26(19)11-9-15-13-25-17-8-6-5-7-16(15)17/h5-8,10,12-13,19,25,27H,9,11H2,1-4H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one has a molecular weight of 422.55 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108696530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).