4-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C22H19N3O4 — CID 1073569

IUPAC4-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H19N3O4/c1-14-10-17(11-18(12-23)21(26)24-13-20-4-3-9-29-20)15(2)25(14)19-7-5-16(6-8-19)22(27)28/h3-11H,13H2,1-2H3,(H,24,26)(H,27,28)/b18-11+
InChIKeyMNCJUXXRKHTSPH-WOJGMQOQSA-N
MW389.41 g/mol
LogP3.61
Rot. Bonds6

About 4-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

4-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 1073569) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 4-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID1073569
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name4-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H19N3O4/c1-14-10-17(11-18(12-23)21(26)24-13-20-4-3-9-29-20)15(2)25(14)19-7-5-16(6-8-19)22(27)28/h3-11H,13H2,1-2H3,(H,24,26)(H,27,28)/b18-11+
InChIKeyMNCJUXXRKHTSPH-WOJGMQOQSA-N
XLogP3.61
TPSA108.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid 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

1-benzyl-N-(2-furylmethyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 1028319
3-[1-(2-Furanylmethyl)-5-phenyl-2-pyrrolyl]propanoic acid
CID 655989
2-Cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-furan-2-ylmethyl-acrylamide
CID 787858
4-[3-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1349495
4-(3-{[1-(2-furylmethyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 1349496
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2363200
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2425711
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 2474679
3-[1-(2-Furylmethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 893522
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 4782977
(2E)-2-cyano-3-(1-cyclopentyl-2,5-dimethyl-1H-pyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 1993145
3-[5-(4-Fluorophenyl)-1-(2-furanylmethyl)-2-pyrrolyl]propanoic acid
CID 893621

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 1073569) is 4-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is MNCJUXXRKHTSPH-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-14-10-17(11-18(12-23)21(26)24-13-20-4-3-9-29-20)15(2)25(14)19-7-5-16(6-8-19)22(27)28/h3-11H,13H2,1-2H3,(H,24,26)(H,27,28)/b18-11+.
What are the key properties of 4-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
4-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 389.41 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 1073569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).