4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile

C26H35N3OS — CID 153386752

IUPAC4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile
SMILESCCC1CCC(C)N1CC(=O)c1cc(CCCCSC)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C26H35N3OS/c1-5-22-12-9-19(2)28(22)18-26(30)25-16-24(8-6-7-15-31-4)29(20(25)3)23-13-10-21(17-27)11-14-23/h10-11,13-14,16,19,22H,5-9,12,15,18H2,1-4H3
InChIKeyNFDCINQMROORDS-UHFFFAOYSA-N
MW437.65 g/mol
LogP5.79
Rot. Bonds10

About 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile

4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile (PubChem CID 153386752) has the molecular formula C26H35N3OS and a molecular weight of 437.65 g/mol. Its IUPAC name is 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile
PubChem CID153386752
Molecular FormulaC26H35N3OS
Molecular Weight437.65 g/mol
Exact Mass437.25
IUPAC Name4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile
SMILESCCC1CCC(C)N1CC(=O)c1cc(CCCCSC)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C26H35N3OS/c1-5-22-12-9-19(2)28(22)18-26(30)25-16-24(8-6-7-15-31-4)29(20(25)3)23-13-10-21(17-27)11-14-23/h10-11,13-14,16,19,22H,5-9,12,15,18H2,1-4H3
InChIKeyNFDCINQMROORDS-UHFFFAOYSA-N
XLogP5.79
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.65
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-[2-methyl-5-(4-methylsulfanylbutyl)-3-propanoylpyrrol-1-yl]benzonitrile
CID 153386587
4-[5-(2-cyanoethoxymethyl)-3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 153386811
4-[3-acetyl-2-methyl-5-[(E)-4-methylsulfanylbut-1-enyl]pyrrol-1-yl]benzonitrile;4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile
CID 158283444
4-[5-[3-(5,5-dimethyl-2-oxooxolan-3-yl)propyl]-3-[2-[(1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 172708574
4-[5-(2-cyanoethoxymethyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 153386627
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
4-[5-(4-cyanobut-1-ynyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 153386501
1-(2-bromophenyl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone
CID 83220282
1-[2-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-2-ethyl-5-methylpyrrolidine-2-carboxylic acid
CID 153386767
4-[5-cyclohexyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-cyclopentyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile
CID 157193677
2-(2-ethyl-5-methylpyrrolidin-1-yl)-1-(2-methoxy-4-methylphenyl)ethanone
CID 83219914
4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 156523104

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile (CID 153386752) is 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile is CCC1CCC(C)N1CC(=O)c1cc(CCCCSC)n(-c2ccc(C#N)cc2)c1C.
What is the InChIKey of 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile?
The InChIKey is NFDCINQMROORDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3OS/c1-5-22-12-9-19(2)28(22)18-26(30)25-16-24(8-6-7-15-31-4)29(20(25)3)23-13-10-21(17-27)11-14-23/h10-11,13-14,16,19,22H,5-9,12,15,18H2,1-4H3.
What are the key properties of 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile?
4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile has a molecular weight of 437.65 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 153386752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).