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

C25H24N4O3 — CID 126227001

IUPAC(E)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCCCc2ccccc2)c(C)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H24N4O3/c1-18-15-21(19(2)28(18)23-10-12-24(13-11-23)29(31)32)16-22(17-26)25(30)27-14-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13,15-16H,6,9,14H2,1-2H3,(H,27,30)/b22-16+
InChIKeyGAMCYVMRZSVNKU-CJLVFECKSA-N
MW428.49 g/mol
LogP4.66
Rot. Bonds8

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

(E)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126227001) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is (E)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
PubChem CID126227001
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name(E)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCCCc2ccccc2)c(C)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H24N4O3/c1-18-15-21(19(2)28(18)23-10-12-24(13-11-23)29(31)32)16-22(17-26)25(30)27-14-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13,15-16H,6,9,14H2,1-2H3,(H,27,30)/b22-16+
InChIKeyGAMCYVMRZSVNKU-CJLVFECKSA-N
XLogP4.66
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-phenylpropyl)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-3-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126236406
(Z)-2-cyano-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126243438
(E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126227234
(Z)-3-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126249059
2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 3138112
(Z)-2-cyano-3-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126239447
2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]prop-2-enamide
CID 2871794
2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2875748
methyl 4-[3-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
CID 126240380
(Z)-3-[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126253102
(Z)-2-cyano-3-(3-ethoxy-2-hydroxy-5-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126261383
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide
CID 1352288

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide (CID 126227001) is (E)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NCCCc2ccccc2)c(C)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide?
The InChIKey is GAMCYVMRZSVNKU-CJLVFECKSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-18-15-21(19(2)28(18)23-10-12-24(13-11-23)29(31)32)16-22(17-26)25(30)27-14-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13,15-16H,6,9,14H2,1-2H3,(H,27,30)/b22-16+.
What are the key properties of (E)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide?
(E)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 428.49 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126227001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).