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

C22H19BrN4O — CID 3866477

IUPACN-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide
SMILESCN(C)c1ccc(-n2cccc2C=C(C#N)C(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C22H19BrN4O/c1-26(2)19-8-10-20(11-9-19)27-12-4-7-21(27)13-16(15-24)22(28)25-18-6-3-5-17(23)14-18/h3-14H,1-2H3,(H,25,28)
InChIKeySKSQGENFXYELMU-UHFFFAOYSA-N
MW435.33 g/mol
LogP4.85
Rot. Bonds5

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

N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide (PubChem CID 3866477) has the molecular formula C22H19BrN4O and a molecular weight of 435.33 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide
PubChem CID3866477
Molecular FormulaC22H19BrN4O
Molecular Weight435.33 g/mol
Exact Mass434.07
IUPAC NameN-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide
SMILESCN(C)c1ccc(-n2cccc2C=C(C#N)C(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C22H19BrN4O/c1-26(2)19-8-10-20(11-9-19)27-12-4-7-21(27)13-16(15-24)22(28)25-18-6-3-5-17(23)14-18/h3-14H,1-2H3,(H,25,28)
InChIKeySKSQGENFXYELMU-UHFFFAOYSA-N
XLogP4.85
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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)-N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide
CID 1277808
2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 3816290
2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(4-fluorophenyl)prop-2-enamide
CID 3596079
3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 6297944
3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 5243252
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 44784713
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide
CID 126023925
(Z)-N-(4-bromophenyl)-2-cyano-3-(1-phenylpyrrol-2-yl)prop-2-enamide
CID 94842548
3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 1347897
3-[2-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 93030749
3-[2-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 126108172
4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 126249201

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide?
The IUPAC name of N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide (CID 3866477) is N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide.
What is the SMILES notation for N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide?
The canonical SMILES for N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide is CN(C)c1ccc(-n2cccc2C=C(C#N)C(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide?
The InChIKey is SKSQGENFXYELMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O/c1-26(2)19-8-10-20(11-9-19)27-12-4-7-21(27)13-16(15-24)22(28)25-18-6-3-5-17(23)14-18/h3-14H,1-2H3,(H,25,28).
What are the key properties of N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide?
N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide has a molecular weight of 435.33 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 3866477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).