2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide

C24H23N3O — CID 2875708

IUPAC2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
SMILESCc1ccc(-n2c(C)cc(C=C(C#N)C(=O)Nc3cccc(C)c3)c2C)cc1
InChIInChI=1S/C24H23N3O/c1-16-8-10-23(11-9-16)27-18(3)13-20(19(27)4)14-21(15-25)24(28)26-22-7-5-6-17(2)12-22/h5-14H,1-4H3,(H,26,28)
InChIKeyQLDMQUSLYMNOKU-UHFFFAOYSA-N
MW369.47 g/mol
LogP5.26
Rot. Bonds4

About 2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide

2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide (PubChem CID 2875708) has the molecular formula C24H23N3O and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
PubChem CID2875708
Molecular FormulaC24H23N3O
Molecular Weight369.47 g/mol
Exact Mass369.18
IUPAC Name2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
SMILESCc1ccc(-n2c(C)cc(C=C(C#N)C(=O)Nc3cccc(C)c3)c2C)cc1
InChIInChI=1S/C24H23N3O/c1-16-8-10-23(11-9-16)27-18(3)13-20(19(27)4)14-21(15-25)24(28)26-22-7-5-6-17(2)12-22/h5-14H,1-4H3,(H,26,28)
InChIKeyQLDMQUSLYMNOKU-UHFFFAOYSA-N
XLogP5.26
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.26
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1355073
2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2875748
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 45042604
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-(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-ethoxyphenyl)prop-2-enamide
CID 2875606
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2208588
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21234271
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 1354782
(Z)-N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide
CID 5337299
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-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide (CID 2875708) is 2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide is Cc1ccc(-n2c(C)cc(C=C(C#N)C(=O)Nc3cccc(C)c3)c2C)cc1.
What is the InChIKey of 2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is QLDMQUSLYMNOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O/c1-16-8-10-23(11-9-16)27-18(3)13-20(19(27)4)14-21(15-25)24(28)26-22-7-5-6-17(2)12-22/h5-14H,1-4H3,(H,26,28).
What are the key properties of 2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide?
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 369.47 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 2875708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).