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

C35H33BrN4O2 — CID 127040616

IUPAC1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-(3-phenacylbenzimidazol-3-ium-1-yl)ethanone bromide
SMILESCC12CCN(C(=O)Cn3c[n+](CC(=O)c4ccccc4)c4ccccc43)C1N(Cc1ccccc1)c1ccccc12.[Br-]
InChIInChI=1S/C35H33N4O2.BrH/c1-35-20-21-38(34(35)39(22-26-12-4-2-5-13-26)29-17-9-8-16-28(29)35)33(41)24-37-25-36(30-18-10-11-19-31(30)37)23-32(40)27-14-6-3-7-15-27;/h2-19,25,34H,20-24H2,1H3;1H/q+1;/p-1
InChIKeyHPACWSQNVQYKST-UHFFFAOYSA-M
MW621.58 g/mol
LogP2.35
Rot. Bonds7

About 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-(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-(3-phenacylbenzimidazol-3-ium-1-yl)ethanone bromide (PubChem CID 127040616) has the molecular formula C35H33BrN4O2 and a molecular weight of 621.58 g/mol. Its IUPAC name is 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-(3-phenacylbenzimidazol-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-phenacylbenzimidazol-3-ium-1-yl)ethanone bromide
PubChem CID127040616
Molecular FormulaC35H33BrN4O2
Molecular Weight621.58 g/mol
Exact Mass620.18
IUPAC Name1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-(3-phenacylbenzimidazol-3-ium-1-yl)ethanone bromide
SMILESCC12CCN(C(=O)Cn3c[n+](CC(=O)c4ccccc4)c4ccccc43)C1N(Cc1ccccc1)c1ccccc12.[Br-]
InChIInChI=1S/C35H33N4O2.BrH/c1-35-20-21-38(34(35)39(22-26-12-4-2-5-13-26)29-17-9-8-16-28(29)35)33(41)24-37-25-36(30-18-10-11-19-31(30)37)23-32(40)27-14-6-3-7-15-27;/h2-19,25,34H,20-24H2,1H3;1H/q+1;/p-1
InChIKeyHPACWSQNVQYKST-UHFFFAOYSA-M
XLogP2.35
TPSA49.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.58
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-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-(3-phenacylbenzimidazol-3-ium-1-yl)ethanone bromide (CID 127040616) is 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-(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-(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-(3-phenacylbenzimidazol-3-ium-1-yl)ethanone bromide is CC12CCN(C(=O)Cn3c[n+](CC(=O)c4ccccc4)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-phenacylbenzimidazol-3-ium-1-yl)ethanone bromide?
The InChIKey is HPACWSQNVQYKST-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H33N4O2.BrH/c1-35-20-21-38(34(35)39(22-26-12-4-2-5-13-26)29-17-9-8-16-28(29)35)33(41)24-37-25-36(30-18-10-11-19-31(30)37)23-32(40)27-14-6-3-7-15-27;/h2-19,25,34H,20-24H2,1H3;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-phenacylbenzimidazol-3-ium-1-yl)ethanone bromide?
1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-(3-phenacylbenzimidazol-3-ium-1-yl)ethanone bromide has a molecular weight of 621.58 g/mol, XLogP of 2.35, 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-(3-phenacylbenzimidazol-3-ium-1-yl)ethanone bromide is sourced from PubChem (CID 127040616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).