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

C34H32Br2N4O — CID 127040938

IUPAC1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(4-bromophenyl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
SMILESCC12CCN(C(=O)Cn3c[n+](Cc4ccc(Br)cc4)c4ccccc43)C1N(Cc1ccccc1)c1ccccc12.[Br-]
InChIInChI=1S/C34H32BrN4O.BrH/c1-34-19-20-38(33(34)39(22-25-9-3-2-4-10-25)29-12-6-5-11-28(29)34)32(40)23-37-24-36(30-13-7-8-14-31(30)37)21-26-15-17-27(35)18-16-26;/h2-18,24,33H,19-23H2,1H3;1H/q+1;/p-1
InChIKeyCJWMTAMJDHQGKR-UHFFFAOYSA-M
MW672.47 g/mol
LogP3.28
Rot. Bonds6

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

1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(4-bromophenyl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide (PubChem CID 127040938) has the molecular formula C34H32Br2N4O and a molecular weight of 672.47 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]benzimidazol-3-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(4-bromophenyl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
PubChem CID127040938
Molecular FormulaC34H32Br2N4O
Molecular Weight672.47 g/mol
Exact Mass670.09
IUPAC Name1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(4-bromophenyl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
SMILESCC12CCN(C(=O)Cn3c[n+](Cc4ccc(Br)cc4)c4ccccc43)C1N(Cc1ccccc1)c1ccccc12.[Br-]
InChIInChI=1S/C34H32BrN4O.BrH/c1-34-19-20-38(33(34)39(22-25-9-3-2-4-10-25)29-12-6-5-11-28(29)34)32(40)23-37-24-36(30-13-7-8-14-31(30)37)21-26-15-17-27(35)18-16-26;/h2-18,24,33H,19-23H2,1H3;1H/q+1;/p-1
InChIKeyCJWMTAMJDHQGKR-UHFFFAOYSA-M
XLogP3.28
TPSA32.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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]benzimidazol-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-[(4-bromophenyl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide (CID 127040938) is 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(4-bromophenyl)methyl]benzimidazol-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-[(4-bromophenyl)methyl]benzimidazol-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-[(4-bromophenyl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide is CC12CCN(C(=O)Cn3c[n+](Cc4ccc(Br)cc4)c4ccccc43)C1N(Cc1ccccc1)c1ccccc12.[Br-].
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]benzimidazol-3-ium-1-yl]ethanone bromide?
The InChIKey is CJWMTAMJDHQGKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H32BrN4O.BrH/c1-34-19-20-38(33(34)39(22-25-9-3-2-4-10-25)29-12-6-5-11-28(29)34)32(40)23-37-24-36(30-13-7-8-14-31(30)37)21-26-15-17-27(35)18-16-26;/h2-18,24,33H,19-23H2,1H3;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-[(4-bromophenyl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide?
1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(4-bromophenyl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide has a molecular weight of 672.47 g/mol, XLogP of 3.28, 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]benzimidazol-3-ium-1-yl]ethanone bromide is sourced from PubChem (CID 127040938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).