1-(5-bromo-1H-indol-3-yl)-N-[2-(4,5-didehydro-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]methanimine

C32H18BrN5 — CID 143047898

About 1-(5-bromo-1H-indol-3-yl)-N-[2-(4,5-didehydro-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]methanimine

1-(5-bromo-1H-indol-3-yl)-N-[2-(4,5-didehydro-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]methanimine (PubChem CID 143047898) has the molecular formula C32H18BrN5 and a molecular weight of 552.44 g/mol. Its IUPAC name is 1-(5-bromo-1H-indol-3-yl)-N-[2-(4,5-didehydro-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]methanimine.

Molecular Properties

• Compound Name: 1-(5-bromo-1H-indol-3-yl)-N-[2-(4,5-didehydro-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]methanimine
• PubChem CID: 143047898
• Molecular Formula: C32H18BrN5
• Molecular Weight: 552.44 g/mol
• Exact Mass: 551.07
• IUPAC Name: 1-(5-bromo-1H-indol-3-yl)-N-[2-(4,5-didehydro-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]methanimine
• SMILES: Brc1ccc2[nH]cc(/C=N/c3ccc4c5ccccc5c5[nH]c(-c6c[nH]c7ccc#cc67)nc5c4c3)c2c1
• InChI: InChI=1S/C32H18BrN5/c33-19-9-12-29-25(13-19)18(16-35-29)15-34-20-10-11-22-21-5-1-2-7-24(21)30-31(26(22)14-20)38-32(37-30)27-17-36-28-8-4-3-6-23(27)28/h1-2,4-5,7-17,35-36H,(H,37,38)/b34-15+
• InChIKey: MVORVPAXLFDUIR-PUHLOBNQSA-N
• XLogP: 8.61
• TPSA: 72.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.44
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1H-indol-3-yl)-N-[2-(4,5-didehydro-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]methanimine?

The IUPAC name of 1-(5-bromo-1H-indol-3-yl)-N-[2-(4,5-didehydro-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]methanimine (CID 143047898) is 1-(5-bromo-1H-indol-3-yl)-N-[2-(4,5-didehydro-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]methanimine.

What is the SMILES notation for 1-(5-bromo-1H-indol-3-yl)-N-[2-(4,5-didehydro-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]methanimine?

The canonical SMILES for 1-(5-bromo-1H-indol-3-yl)-N-[2-(4,5-didehydro-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]methanimine is Brc1ccc2[nH]cc(/C=N/c3ccc4c5ccccc5c5[nH]c(-c6c[nH]c7ccc#cc67)nc5c4c3)c2c1.

What is the InChIKey of 1-(5-bromo-1H-indol-3-yl)-N-[2-(4,5-didehydro-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]methanimine?

The InChIKey is MVORVPAXLFDUIR-PUHLOBNQSA-N. The full InChI is InChI=1S/C32H18BrN5/c33-19-9-12-29-25(13-19)18(16-35-29)15-34-20-10-11-22-21-5-1-2-7-24(21)30-31(26(22)14-20)38-32(37-30)27-17-36-28-8-4-3-6-23(27)28/h1-2,4-5,7-17,35-36H,(H,37,38)/b34-15+.

What are the key properties of 1-(5-bromo-1H-indol-3-yl)-N-[2-(4,5-didehydro-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]methanimine?

1-(5-bromo-1H-indol-3-yl)-N-[2-(4,5-didehydro-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]methanimine has a molecular weight of 552.44 g/mol, XLogP of 8.61, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-1H-indol-3-yl)-N-[2-(4,5-didehydro-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]methanimine is sourced from PubChem (CID 143047898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).