1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(2-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone bromide

C36H36Br2N4O — CID 127040276

About 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(2-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone bromide

1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(2-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone bromide (PubChem CID 127040276) has the molecular formula C36H36Br2N4O and a molecular weight of 700.52 g/mol. Its IUPAC name is 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(2-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone bromide.

Molecular Properties

• Compound Name: 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(2-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone bromide
• PubChem CID: 127040276
• Molecular Formula: C36H36Br2N4O
• Molecular Weight: 700.52 g/mol
• Exact Mass: 698.13
• IUPAC Name: 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(2-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone bromide
• SMILES: Cc1cc2c(cc1C)[n+](Cc1ccccc1Br)cn2CC(=O)N1CCC2(C)c3ccccc3N(Cc3ccccc3)C12.[Br-]
• InChI: InChI=1S/C36H36BrN4O.BrH/c1-25-19-32-33(20-26(25)2)39(24-38(32)22-28-13-7-9-15-30(28)37)23-34(42)40-18-17-36(3)29-14-8-10-16-31(29)41(35(36)40)21-27-11-5-4-6-12-27;/h4-16,19-20,24,35H,17-18,21-23H2,1-3H3;1H/q+1;/p-1
• InChIKey: ZECDZVFURHKWCN-UHFFFAOYSA-M
• XLogP: 3.90
• TPSA: 32.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.52
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(2-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone bromide?

The IUPAC name of 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(2-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone bromide (CID 127040276) is 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(2-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone bromide.

What is the SMILES notation for 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(2-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone bromide?

The canonical SMILES for 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(2-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone bromide is Cc1cc2c(cc1C)[n+](Cc1ccccc1Br)cn2CC(=O)N1CCC2(C)c3ccccc3N(Cc3ccccc3)C12.[Br-].

What is the InChIKey of 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(2-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone bromide?

The InChIKey is ZECDZVFURHKWCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H36BrN4O.BrH/c1-25-19-32-33(20-26(25)2)39(24-38(32)22-28-13-7-9-15-30(28)37)23-34(42)40-18-17-36(3)29-14-8-10-16-31(29)41(35(36)40)21-27-11-5-4-6-12-27;/h4-16,19-20,24,35H,17-18,21-23H2,1-3H3;1H/q+1;/p-1.

What are the key properties of 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(2-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone bromide?

1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(2-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone bromide has a molecular weight of 700.52 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(2-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone bromide is sourced from PubChem (CID 127040276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).