methyl 3-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate

C23H21N3O4 — CID 3143922

IUPACmethyl 3-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(C=C(C#N)C(=O)NCc3ccco3)c2C)c1
InChIInChI=1S/C23H21N3O4/c1-15-10-18(11-19(13-24)22(27)25-14-21-8-5-9-30-21)16(2)26(15)20-7-4-6-17(12-20)23(28)29-3/h4-12H,14H2,1-3H3,(H,25,27)
InChIKeyVUELNJKZMDEKEC-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.70
Rot. Bonds6

About methyl 3-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 3-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 3143922) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is methyl 3-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID3143922
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Namemethyl 3-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(C=C(C#N)C(=O)NCc3ccco3)c2C)c1
InChIInChI=1S/C23H21N3O4/c1-15-10-18(11-19(13-24)22(27)25-14-21-8-5-9-30-21)16(2)26(15)20-7-4-6-17(12-20)23(28)29-3/h4-12H,14H2,1-3H3,(H,25,27)
InChIKeyVUELNJKZMDEKEC-UHFFFAOYSA-N
XLogP3.70
TPSA97.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 3-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate 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

methyl 3-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1141726
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 4809586
2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3954868
2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
CID 3138086
(E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 2080601
methyl 3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351547
3-[[(Z)-2-cyano-3-[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzoic acid
CID 124551527
methyl 3-[3-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3999830
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 1117832
2-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3761024
2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3976690
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19182143

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 3-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 3143922) is methyl 3-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 3-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2c(C)cc(C=C(C#N)C(=O)NCc3ccco3)c2C)c1.
What is the InChIKey of methyl 3-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is VUELNJKZMDEKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-15-10-18(11-19(13-24)22(27)25-14-21-8-5-9-30-21)16(2)26(15)20-7-4-6-17(12-20)23(28)29-3/h4-12H,14H2,1-3H3,(H,25,27).
What are the key properties of methyl 3-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 3-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 403.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 3143922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).