(E)-3-[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide

C24H22BrN3O2 — CID 21215997

About (E)-3-[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide

(E)-3-[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide (PubChem CID 21215997) has the molecular formula C24H22BrN3O2 and a molecular weight of 464.36 g/mol. Its IUPAC name is (E)-3-[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide
• PubChem CID: 21215997
• Molecular Formula: C24H22BrN3O2
• Molecular Weight: 464.36 g/mol
• Exact Mass: 463.09
• IUPAC Name: (E)-3-[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide
• SMILES: CNC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(OCc3ccc(Br)cc3)cc2)c1C
• InChI: InChI=1S/C24H22BrN3O2/c1-16-12-19(13-20(14-26)24(29)27-3)17(2)28(16)22-8-10-23(11-9-22)30-15-18-4-6-21(25)7-5-18/h4-13H,15H2,1-3H3,(H,27,29)/b20-13+
• InChIKey: QYKYICFSTQIQDK-DEDYPNTBSA-N
• XLogP: 5.09
• TPSA: 67.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.36
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide?

The IUPAC name of (E)-3-[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide (CID 21215997) is (E)-3-[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide.

What is the SMILES notation for (E)-3-[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide?

The canonical SMILES for (E)-3-[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide is CNC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(OCc3ccc(Br)cc3)cc2)c1C.

What is the InChIKey of (E)-3-[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide?

The InChIKey is QYKYICFSTQIQDK-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H22BrN3O2/c1-16-12-19(13-20(14-26)24(29)27-3)17(2)28(16)22-8-10-23(11-9-22)30-15-18-4-6-21(25)7-5-18/h4-13H,15H2,1-3H3,(H,27,29)/b20-13+.

What are the key properties of (E)-3-[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide?

(E)-3-[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide has a molecular weight of 464.36 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide is sourced from PubChem (CID 21215997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).