3-[4,5-bis(3-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;1-[3-(4,5-diphenyl-1H-imidazol-2-yl)-1H-indol-6-yl]ethanone

C50H39BrN6O3 — CID 123380034

About 3-[4,5-bis(3-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;1-[3-(4,5-diphenyl-1H-imidazol-2-yl)-1H-indol-6-yl]ethanone

3-[4,5-bis(3-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;1-[3-(4,5-diphenyl-1H-imidazol-2-yl)-1H-indol-6-yl]ethanone (PubChem CID 123380034) has the molecular formula C50H39BrN6O3 and a molecular weight of 851.81 g/mol. Its IUPAC name is 3-[4,5-bis(3-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;1-[3-(4,5-diphenyl-1H-imidazol-2-yl)-1H-indol-6-yl]ethanone.

Molecular Properties

• Compound Name: 3-[4,5-bis(3-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;1-[3-(4,5-diphenyl-1H-imidazol-2-yl)-1H-indol-6-yl]ethanone
• PubChem CID: 123380034
• Molecular Formula: C50H39BrN6O3
• Molecular Weight: 851.81 g/mol
• Exact Mass: 850.23
• IUPAC Name: 3-[4,5-bis(3-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;1-[3-(4,5-diphenyl-1H-imidazol-2-yl)-1H-indol-6-yl]ethanone
• SMILES: CC(=O)c1ccc2c(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c[nH]c2c1.COc1cccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2cccc(OC)c2)c1
• InChI: InChI=1S/C25H20BrN3O2.C25H19N3O/c1-30-18-7-3-5-15(11-18)23-24(16-6-4-8-19(12-16)31-2)29-25(28-23)21-14-27-22-10-9-17(26)13-20(21)22;1-16(29)19-12-13-20-21(15-26-22(20)14-19)25-27-23(17-8-4-2-5-9-17)24(28-25)18-10-6-3-7-11-18/h3-14,27H,1-2H3,(H,28,29);2-15,26H,1H3,(H,27,28)
• InChIKey: HGFDVUSBQJVVKA-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 124.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.81
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-bis(3-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;1-[3-(4,5-diphenyl-1H-imidazol-2-yl)-1H-indol-6-yl]ethanone?

The IUPAC name of 3-[4,5-bis(3-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;1-[3-(4,5-diphenyl-1H-imidazol-2-yl)-1H-indol-6-yl]ethanone (CID 123380034) is 3-[4,5-bis(3-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;1-[3-(4,5-diphenyl-1H-imidazol-2-yl)-1H-indol-6-yl]ethanone.

What is the SMILES notation for 3-[4,5-bis(3-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;1-[3-(4,5-diphenyl-1H-imidazol-2-yl)-1H-indol-6-yl]ethanone?

The canonical SMILES for 3-[4,5-bis(3-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;1-[3-(4,5-diphenyl-1H-imidazol-2-yl)-1H-indol-6-yl]ethanone is CC(=O)c1ccc2c(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c[nH]c2c1.COc1cccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2cccc(OC)c2)c1.

What is the InChIKey of 3-[4,5-bis(3-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;1-[3-(4,5-diphenyl-1H-imidazol-2-yl)-1H-indol-6-yl]ethanone?

The InChIKey is HGFDVUSBQJVVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O2.C25H19N3O/c1-30-18-7-3-5-15(11-18)23-24(16-6-4-8-19(12-16)31-2)29-25(28-23)21-14-27-22-10-9-17(26)13-20(21)22;1-16(29)19-12-13-20-21(15-26-22(20)14-19)25-27-23(17-8-4-2-5-9-17)24(28-25)18-10-6-3-7-11-18/h3-14,27H,1-2H3,(H,28,29);2-15,26H,1H3,(H,27,28).

What are the key properties of 3-[4,5-bis(3-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;1-[3-(4,5-diphenyl-1H-imidazol-2-yl)-1H-indol-6-yl]ethanone?

3-[4,5-bis(3-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;1-[3-(4,5-diphenyl-1H-imidazol-2-yl)-1H-indol-6-yl]ethanone has a molecular weight of 851.81 g/mol, XLogP of 12.77, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,5-bis(3-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;1-[3-(4,5-diphenyl-1H-imidazol-2-yl)-1H-indol-6-yl]ethanone is sourced from PubChem (CID 123380034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).