(Z)-3-[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

C28H31N3O — CID 126253102

About (Z)-3-[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-3-[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126253102) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is (Z)-3-[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
• PubChem CID: 126253102
• Molecular Formula: C28H31N3O
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.25
• IUPAC Name: (Z)-3-[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
• SMILES: CCCCc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)N[C@@H](C)c3ccccc3)c2C)cc1
• InChI: InChI=1S/C28H31N3O/c1-5-6-10-23-13-15-27(16-14-23)31-20(2)17-25(22(31)4)18-26(19-29)28(32)30-21(3)24-11-8-7-9-12-24/h7-9,11-18,21H,5-6,10H2,1-4H3,(H,30,32)/b26-18-/t21-/m0/s1
• InChIKey: LBMUEOWDLLPHFZ-HUBZVCNYSA-N
• XLogP: 6.22
• TPSA: 57.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (Z)-3-[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (Z)-3-[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126253102) is (Z)-3-[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

The canonical SMILES for (Z)-3-[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is CCCCc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)N[C@@H](C)c3ccccc3)c2C)cc1.

What is the InChIKey of (Z)-3-[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

The InChIKey is LBMUEOWDLLPHFZ-HUBZVCNYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-5-6-10-23-13-15-27(16-14-23)31-20(2)17-25(22(31)4)18-26(19-29)28(32)30-21(3)24-11-8-7-9-12-24/h7-9,11-18,21H,5-6,10H2,1-4H3,(H,30,32)/b26-18-/t21-/m0/s1.

What are the key properties of (Z)-3-[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

(Z)-3-[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 425.58 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126253102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).