1-[2-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-2-ethyl-5-methylpyrrolidine-2-carboxylic acid

C23H27N3O3 — CID 153386767

IUPAC1-[2-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-2-ethyl-5-methylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCC(C)N1CC(=O)c1cc(C)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C23H27N3O3/c1-5-23(22(28)29)11-10-15(2)25(23)14-21(27)20-12-16(3)26(17(20)4)19-8-6-18(13-24)7-9-19/h6-9,12,15H,5,10-11,14H2,1-4H3,(H,28,29)
InChIKeyZJHDPNHZFAQLMA-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.87
Rot. Bonds6

About 1-[2-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-2-ethyl-5-methylpyrrolidine-2-carboxylic acid

1-[2-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-2-ethyl-5-methylpyrrolidine-2-carboxylic acid (PubChem CID 153386767) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[2-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-2-ethyl-5-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-2-ethyl-5-methylpyrrolidine-2-carboxylic acid
PubChem CID153386767
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name1-[2-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-2-ethyl-5-methylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCC(C)N1CC(=O)c1cc(C)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C23H27N3O3/c1-5-23(22(28)29)11-10-15(2)25(23)14-21(27)20-12-16(3)26(17(20)4)19-8-6-18(13-24)7-9-19/h6-9,12,15H,5,10-11,14H2,1-4H3,(H,28,29)
InChIKeyZJHDPNHZFAQLMA-UHFFFAOYSA-N
XLogP3.87
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 156523104
4-[5-tert-butyl-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 153386622
3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7175038
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2470136
4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium
CID 153386899
3-fluoro-4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 153386847
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 31931671
4-[2,5-dimethyl-3-[3-(oxolan-3-yl)azetidine-1-carbonyl]pyrrol-1-yl]benzonitrile
CID 154755285
4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile
CID 153386752
4-[5-(2-cyanoethoxymethyl)-3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 153386811
1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide
CID 146154363
3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
CID 110654825

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-2-ethyl-5-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-2-ethyl-5-methylpyrrolidine-2-carboxylic acid (CID 153386767) is 1-[2-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-2-ethyl-5-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-2-ethyl-5-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-2-ethyl-5-methylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCC(C)N1CC(=O)c1cc(C)n(-c2ccc(C#N)cc2)c1C.
What is the InChIKey of 1-[2-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-2-ethyl-5-methylpyrrolidine-2-carboxylic acid?
The InChIKey is ZJHDPNHZFAQLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-5-23(22(28)29)11-10-15(2)25(23)14-21(27)20-12-16(3)26(17(20)4)19-8-6-18(13-24)7-9-19/h6-9,12,15H,5,10-11,14H2,1-4H3,(H,28,29).
What are the key properties of 1-[2-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-2-ethyl-5-methylpyrrolidine-2-carboxylic acid?
1-[2-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-2-ethyl-5-methylpyrrolidine-2-carboxylic acid has a molecular weight of 393.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-2-ethyl-5-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 153386767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).