3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

C22H18BrN3O — CID 1347897

IUPAC3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)C(C#N)=Cc2cccn2-c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C22H18BrN3O/c1-15-5-10-21(16(2)12-15)25-22(27)17(14-24)13-20-4-3-11-26(20)19-8-6-18(23)7-9-19/h3-13H,1-2H3,(H,25,27)
InChIKeyABUTXFQTSFBZJQ-UHFFFAOYSA-N
MW420.31 g/mol
LogP5.40
Rot. Bonds4

About 3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 1347897) has the molecular formula C22H18BrN3O and a molecular weight of 420.31 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID1347897
Molecular FormulaC22H18BrN3O
Molecular Weight420.31 g/mol
Exact Mass419.06
IUPAC Name3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)C(C#N)=Cc2cccn2-c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C22H18BrN3O/c1-15-5-10-21(16(2)12-15)25-22(27)17(14-24)13-20-4-3-11-26(20)19-8-6-18(23)7-9-19/h3-13H,1-2H3,(H,25,27)
InChIKeyABUTXFQTSFBZJQ-UHFFFAOYSA-N
XLogP5.40
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 124642825
3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 5243252
(Z)-N-(4-bromophenyl)-2-cyano-3-(1-phenylpyrrol-2-yl)prop-2-enamide
CID 94842548
(Z)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170915033
(E)-N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide
CID 1277808
N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide
CID 3866477
2-cyano-N-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 4557075
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8865213
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide
CID 126023925
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide
CID 21374478
4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 126249201
3-[2-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 126108172

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of 3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (CID 1347897) is 3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for 3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for 3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)C(C#N)=Cc2cccn2-c2ccc(Br)cc2)c(C)c1.
What is the InChIKey of 3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is ABUTXFQTSFBZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O/c1-15-5-10-21(16(2)12-15)25-22(27)17(14-24)13-20-4-3-11-26(20)19-8-6-18(23)7-9-19/h3-13H,1-2H3,(H,25,27).
What are the key properties of 3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 420.31 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 1347897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).