3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C21H22BrN3O3 — CID 3986972

IUPAC3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C21H22BrN3O3/c1-13-11-17(14(2)25(13)16-7-5-15(22)6-8-16)18(26)12-24-19(27)21(23-20(24)28)9-3-4-10-21/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,23,28)
InChIKeyKZJDRRYRKRXZOH-UHFFFAOYSA-N
MW444.33 g/mol
LogP3.90
Rot. Bonds4

About 3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 3986972) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is 3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID3986972
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C21H22BrN3O3/c1-13-11-17(14(2)25(13)16-7-5-15(22)6-8-16)18(26)12-24-19(27)21(23-20(24)28)9-3-4-10-21/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,23,28)
InChIKeyKZJDRRYRKRXZOH-UHFFFAOYSA-N
XLogP3.90
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2622530
3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7175038
N'-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide
CID 25329739
(5S,6S)-3-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 93041248
3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 2622817
3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 2710899
3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4819005
(5R,6R)-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7175059
(5R)-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 2121476
(3S)-3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 2110336
methyl 3-[3-[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7610723
3-[2-[1-[6-(3-hydroxypiperidin-1-yl)-2-pyridinyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 118366440

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 3986972) is 3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is Cc1cc(C(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of 3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is KZJDRRYRKRXZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-13-11-17(14(2)25(13)16-7-5-15(22)6-8-16)18(26)12-24-19(27)21(23-20(24)28)9-3-4-10-21/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,23,28).
What are the key properties of 3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 444.33 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 3986972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).