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

C22H17ClIN3O — CID 2371133

IUPAC(Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-iodophenyl)prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2ccccc2I)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C22H17ClIN3O/c1-14-10-16(15(2)27(14)19-7-5-6-18(23)12-19)11-17(13-25)22(28)26-21-9-4-3-8-20(21)24/h3-12H,1-2H3,(H,26,28)/b17-11-
InChIKeyRAWKLEPSVZLDDR-BOPFTXTBSA-N
MW501.76 g/mol
LogP5.90
Rot. Bonds4

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

(Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-iodophenyl)prop-2-enamide (PubChem CID 2371133) has the molecular formula C22H17ClIN3O and a molecular weight of 501.76 g/mol. Its IUPAC name is (Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-iodophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-iodophenyl)prop-2-enamide
PubChem CID2371133
Molecular FormulaC22H17ClIN3O
Molecular Weight501.76 g/mol
Exact Mass501.01
IUPAC Name(Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-iodophenyl)prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2ccccc2I)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C22H17ClIN3O/c1-14-10-16(15(2)27(14)19-7-5-6-18(23)12-19)11-17(13-25)22(28)26-21-9-4-3-8-20(21)24/h3-12H,1-2H3,(H,26,28)/b17-11-
InChIKeyRAWKLEPSVZLDDR-BOPFTXTBSA-N
XLogP5.90
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.76
LogP ≤ 55.90
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

(Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170917863
(Z)-2-cyano-N-(2-fluorophenyl)-3-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 21215992
(Z)-N-(2-bromo-4-nitrophenyl)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide
CID 75408984
(Z)-N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide
CID 5337299
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 3532533
ethyl 3-[3-[(Z)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 92947739
(Z)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 92989011
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1355855
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 1354782
3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1352999
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 (Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-iodophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-iodophenyl)prop-2-enamide (CID 2371133) is (Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-iodophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-iodophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-iodophenyl)prop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)Nc2ccccc2I)c(C)n1-c1cccc(Cl)c1.
What is the InChIKey of (Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-iodophenyl)prop-2-enamide?
The InChIKey is RAWKLEPSVZLDDR-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H17ClIN3O/c1-14-10-16(15(2)27(14)19-7-5-6-18(23)12-19)11-17(13-25)22(28)26-21-9-4-3-8-20(21)24/h3-12H,1-2H3,(H,26,28)/b17-11-.
What are the key properties of (Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-iodophenyl)prop-2-enamide?
(Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-iodophenyl)prop-2-enamide has a molecular weight of 501.76 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-iodophenyl)prop-2-enamide is sourced from PubChem (CID 2371133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).