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

C37H37BrN4O2 — CID 127039920

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

1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-(5,6-dimethyl-3-phenacylbenzimidazol-3-ium-1-yl)ethanone bromide (PubChem CID 127039920) has the molecular formula C37H37BrN4O2 and a molecular weight of 649.63 g/mol. Its IUPAC name is 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-(5,6-dimethyl-3-phenacylbenzimidazol-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-(5,6-dimethyl-3-phenacylbenzimidazol-3-ium-1-yl)ethanone bromide
• PubChem CID: 127039920
• Molecular Formula: C37H37BrN4O2
• Molecular Weight: 649.63 g/mol
• Exact Mass: 648.21
• IUPAC Name: 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-(5,6-dimethyl-3-phenacylbenzimidazol-3-ium-1-yl)ethanone bromide
• SMILES: Cc1cc2c(cc1C)[n+](CC(=O)c1ccccc1)cn2CC(=O)N1CCC2(C)c3ccccc3N(Cc3ccccc3)C12.[Br-]
• InChI: InChI=1S/C37H37N4O2.BrH/c1-26-20-32-33(21-27(26)2)39(25-38(32)23-34(42)29-14-8-5-9-15-29)24-35(43)40-19-18-37(3)30-16-10-11-17-31(30)41(36(37)40)22-28-12-6-4-7-13-28;/h4-17,20-21,25,36H,18-19,22-24H2,1-3H3;1H/q+1;/p-1
• InChIKey: STLLLQCZXYJLOA-UHFFFAOYSA-M
• XLogP: 2.97
• TPSA: 49.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.63
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(5,6-dimethyl-3-phenacylbenzimidazol-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-(5,6-dimethyl-3-phenacylbenzimidazol-3-ium-1-yl)ethanone bromide (CID 127039920) is 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-(5,6-dimethyl-3-phenacylbenzimidazol-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-(5,6-dimethyl-3-phenacylbenzimidazol-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-(5,6-dimethyl-3-phenacylbenzimidazol-3-ium-1-yl)ethanone bromide is Cc1cc2c(cc1C)[n+](CC(=O)c1ccccc1)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-(5,6-dimethyl-3-phenacylbenzimidazol-3-ium-1-yl)ethanone bromide?

The InChIKey is STLLLQCZXYJLOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H37N4O2.BrH/c1-26-20-32-33(21-27(26)2)39(25-38(32)23-34(42)29-14-8-5-9-15-29)24-35(43)40-19-18-37(3)30-16-10-11-17-31(30)41(36(37)40)22-28-12-6-4-7-13-28;/h4-17,20-21,25,36H,18-19,22-24H2,1-3H3;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-(5,6-dimethyl-3-phenacylbenzimidazol-3-ium-1-yl)ethanone bromide?

1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-(5,6-dimethyl-3-phenacylbenzimidazol-3-ium-1-yl)ethanone bromide has a molecular weight of 649.63 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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-(5,6-dimethyl-3-phenacylbenzimidazol-3-ium-1-yl)ethanone bromide is sourced from PubChem (CID 127039920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).