1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanone

C35H35N4O+ — CID 127040010

About 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanone

1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanone (PubChem CID 127040010) has the molecular formula C35H35N4O+ and a molecular weight of 527.69 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-methylphenyl)methyl]benzimidazol-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-methylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanone
• PubChem CID: 127040010
• Molecular Formula: C35H35N4O+
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.28
• IUPAC Name: 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanone
• SMILES: Cc1ccc(C[n+]2cn(CC(=O)N3CCC4(C)c5ccccc5N(Cc5ccccc5)C34)c3ccccc32)cc1
• InChI: InChI=1S/C35H35N4O/c1-26-16-18-28(19-17-26)22-36-25-37(32-15-9-8-14-31(32)36)24-33(40)38-21-20-35(2)29-12-6-7-13-30(29)39(34(35)38)23-27-10-4-3-5-11-27/h3-19,25,34H,20-24H2,1-2H3/q+1
• InChIKey: ZIDUZDKVGUJJJO-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 32.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	5.82
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-methylphenyl)methyl]benzimidazol-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-methylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanone (CID 127040010) is 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(4-methylphenyl)methyl]benzimidazol-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-methylphenyl)methyl]benzimidazol-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-methylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanone is Cc1ccc(C[n+]2cn(CC(=O)N3CCC4(C)c5ccccc5N(Cc5ccccc5)C34)c3ccccc32)cc1.

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

The InChIKey is ZIDUZDKVGUJJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N4O/c1-26-16-18-28(19-17-26)22-36-25-37(32-15-9-8-14-31(32)36)24-33(40)38-21-20-35(2)29-12-6-7-13-30(29)39(34(35)38)23-27-10-4-3-5-11-27/h3-19,25,34H,20-24H2,1-2H3/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-methylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanone?

1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanone has a molecular weight of 527.69 g/mol, XLogP of 5.82, 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-methylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanone is sourced from PubChem (CID 127040010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).