N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide

C28H26N4O2 — CID 1027827

About N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide

N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide (PubChem CID 1027827) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
• PubChem CID: 1027827
• Molecular Formula: C28H26N4O2
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.21
• IUPAC Name: N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
• SMILES: Cc1cc(C=NNC(=O)c2cc3c(ccc4ccccc43)o2)c(C)n1-c1ccc(N(C)C)cc1
• InChI: InChI=1S/C28H26N4O2/c1-18-15-21(19(2)32(18)23-12-10-22(11-13-23)31(3)4)17-29-30-28(33)27-16-25-24-8-6-5-7-20(24)9-14-26(25)34-27/h5-17H,1-4H3,(H,30,33)
• InChIKey: ZJKFODDILHRJIQ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 62.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?

The IUPAC name of N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide (CID 1027827) is N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

What is the SMILES notation for N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?

The canonical SMILES for N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide is Cc1cc(C=NNC(=O)c2cc3c(ccc4ccccc43)o2)c(C)n1-c1ccc(N(C)C)cc1.

What is the InChIKey of N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?

The InChIKey is ZJKFODDILHRJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-18-15-21(19(2)32(18)23-12-10-22(11-13-23)31(3)4)17-29-30-28(33)27-16-25-24-8-6-5-7-20(24)9-14-26(25)34-27/h5-17H,1-4H3,(H,30,33).

What are the key properties of N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?

N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide is sourced from PubChem (CID 1027827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).