(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

C21H23N3O2 — CID 126372296

IUPAC(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)N3CCCC3)c2C)cc1
InChIInChI=1S/C21H23N3O2/c1-15-12-17(13-18(14-22)21(25)23-10-4-5-11-23)16(2)24(15)19-6-8-20(26-3)9-7-19/h6-9,12-13H,4-5,10-11H2,1-3H3/b18-13+
InChIKeyGXSFEFKCMGAWBB-QGOAFFKASA-N
MW349.43 g/mol
LogP3.63
Rot. Bonds4

About (E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 126372296) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
PubChem CID126372296
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)N3CCCC3)c2C)cc1
InChIInChI=1S/C21H23N3O2/c1-15-12-17(13-18(14-22)21(25)23-10-4-5-11-23)16(2)24(15)19-6-8-20(26-3)9-7-19/h6-9,12-13H,4-5,10-11H2,1-3H3/b18-13+
InChIKeyGXSFEFKCMGAWBB-QGOAFFKASA-N
XLogP3.63
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile 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-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]prop-2-enenitrile
CID 75127562
1-[(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidine-4-carbonitrile
CID 49062722
(E)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 42906071
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182
(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 46597811
2-(4-acetylpiperazine-1-carbonyl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enenitrile
CID 78777673
N-[1-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidin-4-yl]-2-methylbenzamide
CID 39511528
[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 26201730
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 46811202
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126380096
(E)-2-cyano-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1274803
(E)-2-cyano-N-[(2,5-dimethoxyphenyl)methyl]-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 34867258

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 126372296) is (E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is COc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)N3CCCC3)c2C)cc1.
What is the InChIKey of (E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is GXSFEFKCMGAWBB-QGOAFFKASA-N. The full InChI is InChI=1S/C21H23N3O2/c1-15-12-17(13-18(14-22)21(25)23-10-4-5-11-23)16(2)24(15)19-6-8-20(26-3)9-7-19/h6-9,12-13H,4-5,10-11H2,1-3H3/b18-13+.
What are the key properties of (E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 349.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126372296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).