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

C24H23N3O — CID 2208588

IUPAC(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccccc3C)c2C)c1
InChIInChI=1S/C24H23N3O/c1-16-8-7-10-22(12-16)26-24(28)21(15-25)14-20-13-18(3)27(19(20)4)23-11-6-5-9-17(23)2/h5-14H,1-4H3,(H,26,28)/b21-14-
InChIKeyWKHQVWSFCJMKMA-STZFKDTASA-N
MW369.47 g/mol
LogP5.26
Rot. Bonds4

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

(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide (PubChem CID 2208588) has the molecular formula C24H23N3O and a molecular weight of 369.47 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
PubChem CID2208588
Molecular FormulaC24H23N3O
Molecular Weight369.47 g/mol
Exact Mass369.18
IUPAC Name(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccccc3C)c2C)c1
InChIInChI=1S/C24H23N3O/c1-16-8-7-10-22(12-16)26-24(28)21(15-25)14-20-13-18(3)27(19(20)4)23-11-6-5-9-17(23)2/h5-14H,1-4H3,(H,26,28)/b21-14-
InChIKeyWKHQVWSFCJMKMA-STZFKDTASA-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

2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide
CID 3708250
2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1355351
(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-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2875708
2-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1277701
(Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 18531308
2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 5068682
4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 1363712
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-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
CID 2873570

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide (CID 2208588) is (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccccc3C)c2C)c1.
What is the InChIKey of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is WKHQVWSFCJMKMA-STZFKDTASA-N. The full InChI is InChI=1S/C24H23N3O/c1-16-8-7-10-22(12-16)26-24(28)21(15-25)14-20-13-18(3)27(19(20)4)23-11-6-5-9-17(23)2/h5-14H,1-4H3,(H,26,28)/b21-14-.
What are the key properties of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-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 (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 2208588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).