1-(5-bromo-1H-indol-3-yl)-N-[6-methyl-2-(2-methyl-1H-indol-3-yl)-5,6-dihydro-3H-phenanthro[9,10-d]imidazol-10-yl]methanimine

C34H26BrN5 — CID 137222727

About 1-(5-bromo-1H-indol-3-yl)-N-[6-methyl-2-(2-methyl-1H-indol-3-yl)-5,6-dihydro-3H-phenanthro[9,10-d]imidazol-10-yl]methanimine

1-(5-bromo-1H-indol-3-yl)-N-[6-methyl-2-(2-methyl-1H-indol-3-yl)-5,6-dihydro-3H-phenanthro[9,10-d]imidazol-10-yl]methanimine (PubChem CID 137222727) has the molecular formula C34H26BrN5 and a molecular weight of 584.52 g/mol. Its IUPAC name is 1-(5-bromo-1H-indol-3-yl)-N-[6-methyl-2-(2-methyl-1H-indol-3-yl)-5,6-dihydro-3H-phenanthro[9,10-d]imidazol-10-yl]methanimine.

Molecular Properties

• Compound Name: 1-(5-bromo-1H-indol-3-yl)-N-[6-methyl-2-(2-methyl-1H-indol-3-yl)-5,6-dihydro-3H-phenanthro[9,10-d]imidazol-10-yl]methanimine
• PubChem CID: 137222727
• Molecular Formula: C34H26BrN5
• Molecular Weight: 584.52 g/mol
• Exact Mass: 583.14
• IUPAC Name: 1-(5-bromo-1H-indol-3-yl)-N-[6-methyl-2-(2-methyl-1H-indol-3-yl)-5,6-dihydro-3H-phenanthro[9,10-d]imidazol-10-yl]methanimine
• SMILES: Cc1[nH]c2ccccc2c1-c1nc2c([nH]1)c1c(c3ccc(/N=C/c4c[nH]c5ccc(Br)cc45)cc32)=CC(C)CC=1
• InChI: InChI=1S/C34H26BrN5/c1-18-7-10-24-27(13-18)23-11-9-22(36-16-20-17-37-29-12-8-21(35)14-26(20)29)15-28(23)33-32(24)39-34(40-33)31-19(2)38-30-6-4-3-5-25(30)31/h3-6,8-18,37-38H,7H2,1-2H3,(H,39,40)/b36-16+
• InChIKey: NTGPEPQCMMYTDC-ODQASSKESA-N
• XLogP: 7.77
• TPSA: 72.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.52
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1H-indol-3-yl)-N-[6-methyl-2-(2-methyl-1H-indol-3-yl)-5,6-dihydro-3H-phenanthro[9,10-d]imidazol-10-yl]methanimine?

The IUPAC name of 1-(5-bromo-1H-indol-3-yl)-N-[6-methyl-2-(2-methyl-1H-indol-3-yl)-5,6-dihydro-3H-phenanthro[9,10-d]imidazol-10-yl]methanimine (CID 137222727) is 1-(5-bromo-1H-indol-3-yl)-N-[6-methyl-2-(2-methyl-1H-indol-3-yl)-5,6-dihydro-3H-phenanthro[9,10-d]imidazol-10-yl]methanimine.

What is the SMILES notation for 1-(5-bromo-1H-indol-3-yl)-N-[6-methyl-2-(2-methyl-1H-indol-3-yl)-5,6-dihydro-3H-phenanthro[9,10-d]imidazol-10-yl]methanimine?

The canonical SMILES for 1-(5-bromo-1H-indol-3-yl)-N-[6-methyl-2-(2-methyl-1H-indol-3-yl)-5,6-dihydro-3H-phenanthro[9,10-d]imidazol-10-yl]methanimine is Cc1[nH]c2ccccc2c1-c1nc2c([nH]1)c1c(c3ccc(/N=C/c4c[nH]c5ccc(Br)cc45)cc32)=CC(C)CC=1.

What is the InChIKey of 1-(5-bromo-1H-indol-3-yl)-N-[6-methyl-2-(2-methyl-1H-indol-3-yl)-5,6-dihydro-3H-phenanthro[9,10-d]imidazol-10-yl]methanimine?

The InChIKey is NTGPEPQCMMYTDC-ODQASSKESA-N. The full InChI is InChI=1S/C34H26BrN5/c1-18-7-10-24-27(13-18)23-11-9-22(36-16-20-17-37-29-12-8-21(35)14-26(20)29)15-28(23)33-32(24)39-34(40-33)31-19(2)38-30-6-4-3-5-25(30)31/h3-6,8-18,37-38H,7H2,1-2H3,(H,39,40)/b36-16+.

What are the key properties of 1-(5-bromo-1H-indol-3-yl)-N-[6-methyl-2-(2-methyl-1H-indol-3-yl)-5,6-dihydro-3H-phenanthro[9,10-d]imidazol-10-yl]methanimine?

1-(5-bromo-1H-indol-3-yl)-N-[6-methyl-2-(2-methyl-1H-indol-3-yl)-5,6-dihydro-3H-phenanthro[9,10-d]imidazol-10-yl]methanimine has a molecular weight of 584.52 g/mol, XLogP of 7.77, 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-[6-methyl-2-(2-methyl-1H-indol-3-yl)-5,6-dihydro-3H-phenanthro[9,10-d]imidazol-10-yl]methanimine is sourced from PubChem (CID 137222727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).