1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide

C34H33BrN4O2 — CID 127041596

About 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide

1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide (PubChem CID 127041596) has the molecular formula C34H33BrN4O2 and a molecular weight of 609.57 g/mol. Its IUPAC name is 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide.

Molecular Properties

• Compound Name: 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide
• PubChem CID: 127041596
• Molecular Formula: C34H33BrN4O2
• Molecular Weight: 609.57 g/mol
• Exact Mass: 608.18
• IUPAC Name: 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide
• SMILES: Cc1n(CC(=O)N2CCC3(C)c4ccccc4N(C)C23)c2ccccc2[n+]1CC(=O)c1ccc2ccccc2c1.[Br-]
• InChI: InChI=1S/C34H33N4O2.BrH/c1-23-37(21-31(39)26-17-16-24-10-4-5-11-25(24)20-26)29-14-8-9-15-30(29)38(23)22-32(40)36-19-18-34(2)27-12-6-7-13-28(27)35(3)33(34)36;/h4-17,20,33H,18-19,21-22H2,1-3H3;1H/q+1;/p-1
• InChIKey: PRKXWRRNWIOCIE-UHFFFAOYSA-M
• XLogP: 2.24
• TPSA: 49.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.57
LogP ≤ 5	2.24
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-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide?

The IUPAC name of 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide (CID 127041596) is 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide.

What is the SMILES notation for 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide?

The canonical SMILES for 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide is Cc1n(CC(=O)N2CCC3(C)c4ccccc4N(C)C23)c2ccccc2[n+]1CC(=O)c1ccc2ccccc2c1.[Br-].

What is the InChIKey of 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide?

The InChIKey is PRKXWRRNWIOCIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H33N4O2.BrH/c1-23-37(21-31(39)26-17-16-24-10-4-5-11-25(24)20-26)29-14-8-9-15-30(29)38(23)22-32(40)36-19-18-34(2)27-12-6-7-13-28(27)35(3)33(34)36;/h4-17,20,33H,18-19,21-22H2,1-3H3;1H/q+1;/p-1.

What are the key properties of 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide?

1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide has a molecular weight of 609.57 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide is sourced from PubChem (CID 127041596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).