(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide

C22H18BrN3O — CID 126023925

IUPAC(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide
SMILESCCc1ccccc1NC(=O)/C(C#N)=C\c1cccn1-c1cccc(Br)c1
InChIInChI=1S/C22H18BrN3O/c1-2-16-7-3-4-11-21(16)25-22(27)17(15-24)13-19-10-6-12-26(19)20-9-5-8-18(23)14-20/h3-14H,2H2,1H3,(H,25,27)/b17-13-
InChIKeyFUYTVJWYFCHHLX-LGMDPLHJSA-N
MW420.31 g/mol
LogP5.35
Rot. Bonds5

About (Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide

(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide (PubChem CID 126023925) has the molecular formula C22H18BrN3O and a molecular weight of 420.31 g/mol. Its IUPAC name is (Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide
PubChem CID126023925
Molecular FormulaC22H18BrN3O
Molecular Weight420.31 g/mol
Exact Mass419.06
IUPAC Name(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide
SMILESCCc1ccccc1NC(=O)/C(C#N)=C\c1cccn1-c1cccc(Br)c1
InChIInChI=1S/C22H18BrN3O/c1-2-16-7-3-4-11-21(16)25-22(27)17(15-24)13-19-10-6-12-26(19)20-9-5-8-18(23)14-20/h3-14H,2H2,1H3,(H,25,27)/b17-13-
InChIKeyFUYTVJWYFCHHLX-LGMDPLHJSA-N
XLogP5.35
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 55.35
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'}

Analyze (Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 126102282
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 44784713
(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
3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 6297944
(Z)-N-(4-bromophenyl)-2-cyano-3-(1-phenylpyrrol-2-yl)prop-2-enamide
CID 94842548
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide
CID 21374478
3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 1347897
3-[2-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 126108172
3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 5243252
3-[2-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 93030749
(E)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-3-yl)prop-2-enamide
CID 50853543

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide (CID 126023925) is (Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide is CCc1ccccc1NC(=O)/C(C#N)=C\c1cccn1-c1cccc(Br)c1.
What is the InChIKey of (Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide?
The InChIKey is FUYTVJWYFCHHLX-LGMDPLHJSA-N. The full InChI is InChI=1S/C22H18BrN3O/c1-2-16-7-3-4-11-21(16)25-22(27)17(15-24)13-19-10-6-12-26(19)20-9-5-8-18(23)14-20/h3-14H,2H2,1H3,(H,25,27)/b17-13-.
What are the key properties of (Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide?
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide has a molecular weight of 420.31 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide is sourced from PubChem (CID 126023925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).