(E)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide

C23H21N3O2 — CID 50858081

IUPAC(E)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide
SMILESCOc1ccc(-n2cc(/C=C(\C#N)C(=O)Nc3ccccc3C)cc2C)cc1
InChIInChI=1S/C23H21N3O2/c1-16-6-4-5-7-22(16)25-23(27)19(14-24)13-18-12-17(2)26(15-18)20-8-10-21(28-3)11-9-20/h4-13,15H,1-3H3,(H,25,27)/b19-13+
InChIKeyRYZCTMQSXNAAEU-CPNJWEJPSA-N
MW371.44 g/mol
LogP4.65
Rot. Bonds5

About (E)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide

(E)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide (PubChem CID 50858081) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide
PubChem CID50858081
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name(E)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide
SMILESCOc1ccc(-n2cc(/C=C(\C#N)C(=O)Nc3ccccc3C)cc2C)cc1
InChIInChI=1S/C23H21N3O2/c1-16-6-4-5-7-22(16)25-23(27)19(14-24)13-18-12-17(2)26(15-18)20-8-10-21(28-3)11-9-20/h4-13,15H,1-3H3,(H,25,27)/b19-13+
InChIKeyRYZCTMQSXNAAEU-CPNJWEJPSA-N
XLogP4.65
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-chlorophenyl)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enamide
CID 50858106
2-cyano-N-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3701687
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126223486
2-cyano-3-[3-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 3284488
(E)-2-cyano-N-(2-ethylphenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide
CID 50855772
2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 76878218
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1356010
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 98859448
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 2402235
(Z)-2-cyano-3-(3-methoxyanilino)-N-(2-methylphenyl)prop-2-enamide
CID 108821409
(E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 729037
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 1354782

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide (CID 50858081) is (E)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide is COc1ccc(-n2cc(/C=C(\C#N)C(=O)Nc3ccccc3C)cc2C)cc1.
What is the InChIKey of (E)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is RYZCTMQSXNAAEU-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-16-6-4-5-7-22(16)25-23(27)19(14-24)13-18-12-17(2)26(15-18)20-8-10-21(28-3)11-9-20/h4-13,15H,1-3H3,(H,25,27)/b19-13+.
What are the key properties of (E)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide?
(E)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 371.44 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 50858081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).