2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide

C23H20IN3O2 — CID 4318472

IUPAC2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C(C#N)=Cc2cc(C)n(-c3cccc(I)c3)c2C)cc1
InChIInChI=1S/C23H20IN3O2/c1-15-11-17(16(2)27(15)21-6-4-5-19(24)13-21)12-18(14-25)23(28)26-20-7-9-22(29-3)10-8-20/h4-13H,1-3H3,(H,26,28)
InChIKeyLRICHLZWNMUDQB-UHFFFAOYSA-N
MW497.34 g/mol
LogP5.25
Rot. Bonds5

About 2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide

2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 4318472) has the molecular formula C23H20IN3O2 and a molecular weight of 497.34 g/mol. Its IUPAC name is 2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID4318472
Molecular FormulaC23H20IN3O2
Molecular Weight497.34 g/mol
Exact Mass497.06
IUPAC Name2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C(C#N)=Cc2cc(C)n(-c3cccc(I)c3)c2C)cc1
InChIInChI=1S/C23H20IN3O2/c1-15-11-17(16(2)27(15)21-6-4-5-19(24)13-21)12-18(14-25)23(28)26-20-7-9-22(29-3)10-8-20/h4-13H,1-3H3,(H,26,28)
InChIKeyLRICHLZWNMUDQB-UHFFFAOYSA-N
XLogP5.25
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.34
LogP ≤ 55.25
H-Bond Donors ≤ 51
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431
(Z)-2-cyano-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352638
(Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352233
(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-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1252492
(E)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6067937
methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351779
methyl 3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351547
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
methyl 3-[3-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3999830
2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
CID 5134159

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide (CID 4318472) is 2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)C(C#N)=Cc2cc(C)n(-c3cccc(I)c3)c2C)cc1.
What is the InChIKey of 2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is LRICHLZWNMUDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20IN3O2/c1-15-11-17(16(2)27(15)21-6-4-5-19(24)13-21)12-18(14-25)23(28)26-20-7-9-22(29-3)10-8-20/h4-13H,1-3H3,(H,26,28).
What are the key properties of 2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide?
2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 497.34 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4318472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).