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

C36H36BrN4O+ — CID 127040279

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

1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone (PubChem CID 127040279) has the molecular formula C36H36BrN4O+ and a molecular weight of 620.62 g/mol. Its IUPAC name is 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone
• PubChem CID: 127040279
• Molecular Formula: C36H36BrN4O+
• Molecular Weight: 620.62 g/mol
• Exact Mass: 619.21
• IUPAC Name: 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone
• SMILES: Cc1cc2c(cc1C)[n+](Cc1ccc(Br)cc1)cn2CC(=O)N1CCC2(C)c3ccccc3N(Cc3ccccc3)C12
• InChI: InChI=1S/C36H36BrN4O/c1-25-19-32-33(20-26(25)2)39(24-38(32)21-28-13-15-29(37)16-14-28)23-34(42)40-18-17-36(3)30-11-7-8-12-31(30)41(35(36)40)22-27-9-5-4-6-10-27/h4-16,19-20,24,35H,17-18,21-23H2,1-3H3/q+1
• InChIKey: CCJOFWVVEQHIEV-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 32.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.62
LogP ≤ 5	6.89
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-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone?

The IUPAC name of 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone (CID 127040279) is 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone.

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

The canonical SMILES for 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone is Cc1cc2c(cc1C)[n+](Cc1ccc(Br)cc1)cn2CC(=O)N1CCC2(C)c3ccccc3N(Cc3ccccc3)C12.

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

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

1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone has a molecular weight of 620.62 g/mol, XLogP of 6.89, 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-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone is sourced from PubChem (CID 127040279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).