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

C22H18IN3O — CID 5134159

IUPAC2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)Nc2ccccc2)c(C)n1-c1ccc(I)cc1
InChIInChI=1S/C22H18IN3O/c1-15-12-17(16(2)26(15)21-10-8-19(23)9-11-21)13-18(14-24)22(27)25-20-6-4-3-5-7-20/h3-13H,1-2H3,(H,25,27)
InChIKeyNPTOTHNLLWDQQT-UHFFFAOYSA-N
MW467.31 g/mol
LogP5.24
Rot. Bonds4

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

2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide (PubChem CID 5134159) has the molecular formula C22H18IN3O and a molecular weight of 467.31 g/mol. Its IUPAC name is 2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
PubChem CID5134159
Molecular FormulaC22H18IN3O
Molecular Weight467.31 g/mol
Exact Mass467.05
IUPAC Name2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)Nc2ccccc2)c(C)n1-c1ccc(I)cc1
InChIInChI=1S/C22H18IN3O/c1-15-12-17(16(2)26(15)21-10-8-19(23)9-11-21)13-18(14-24)22(27)25-20-6-4-3-5-7-20/h3-13H,1-2H3,(H,25,27)
InChIKeyNPTOTHNLLWDQQT-UHFFFAOYSA-N
XLogP5.24
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.31
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
2-cyano-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3340106
(E)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126384231
2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
CID 2873570
methyl 4-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1352221
(Z)-2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2388853
2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 3950696
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431
3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1352999
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 6091445
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2875708
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1355073

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide?
The IUPAC name of 2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide (CID 5134159) is 2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide?
The canonical SMILES for 2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide is Cc1cc(C=C(C#N)C(=O)Nc2ccccc2)c(C)n1-c1ccc(I)cc1.
What is the InChIKey of 2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide?
The InChIKey is NPTOTHNLLWDQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18IN3O/c1-15-12-17(16(2)26(15)21-10-8-19(23)9-11-21)13-18(14-24)22(27)25-20-6-4-3-5-7-20/h3-13H,1-2H3,(H,25,27).
What are the key properties of 2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide?
2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide has a molecular weight of 467.31 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide is sourced from PubChem (CID 5134159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).