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

C37H37BrN4O3 — CID 127041917

IUPAC1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methylbenzimidazol-3-ium-1-yl]ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2c(C)n(CC(=O)N3CCC4(C)c5ccccc5N(Cc5ccccc5)C34)c3ccccc32)cc1.[Br-]
InChIInChI=1S/C37H37N4O3.BrH/c1-26-39(24-34(42)28-17-19-29(44-3)20-18-28)32-15-9-10-16-33(32)40(26)25-35(43)38-22-21-37(2)30-13-7-8-14-31(30)41(36(37)38)23-27-11-5-4-6-12-27;/h4-20,36H,21-25H2,1-3H3;1H/q+1;/p-1
InChIKeyYJUGUVKYMHJHCL-UHFFFAOYSA-M
MW665.63 g/mol
LogP2.67
Rot. Bonds8

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

1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methylbenzimidazol-3-ium-1-yl]ethanone bromide (PubChem CID 127041917) has the molecular formula C37H37BrN4O3 and a molecular weight of 665.63 g/mol. Its IUPAC name is 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methylbenzimidazol-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-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methylbenzimidazol-3-ium-1-yl]ethanone bromide
PubChem CID127041917
Molecular FormulaC37H37BrN4O3
Molecular Weight665.63 g/mol
Exact Mass664.20
IUPAC Name1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methylbenzimidazol-3-ium-1-yl]ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2c(C)n(CC(=O)N3CCC4(C)c5ccccc5N(Cc5ccccc5)C34)c3ccccc32)cc1.[Br-]
InChIInChI=1S/C37H37N4O3.BrH/c1-26-39(24-34(42)28-17-19-29(44-3)20-18-28)32-15-9-10-16-33(32)40(26)25-35(43)38-22-21-37(2)30-13-7-8-14-31(30)41(36(37)38)23-27-11-5-4-6-12-27;/h4-20,36H,21-25H2,1-3H3;1H/q+1;/p-1
InChIKeyYJUGUVKYMHJHCL-UHFFFAOYSA-M
XLogP2.67
TPSA58.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.63
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methylbenzimidazol-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-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methylbenzimidazol-3-ium-1-yl]ethanone bromide (CID 127041917) is 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methylbenzimidazol-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-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methylbenzimidazol-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-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methylbenzimidazol-3-ium-1-yl]ethanone bromide is COc1ccc(C(=O)C[n+]2c(C)n(CC(=O)N3CCC4(C)c5ccccc5N(Cc5ccccc5)C34)c3ccccc32)cc1.[Br-].
What is the InChIKey of 1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methylbenzimidazol-3-ium-1-yl]ethanone bromide?
The InChIKey is YJUGUVKYMHJHCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H37N4O3.BrH/c1-26-39(24-34(42)28-17-19-29(44-3)20-18-28)32-15-9-10-16-33(32)40(26)25-35(43)38-22-21-37(2)30-13-7-8-14-31(30)41(36(37)38)23-27-11-5-4-6-12-27;/h4-20,36H,21-25H2,1-3H3;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-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methylbenzimidazol-3-ium-1-yl]ethanone bromide?
1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methylbenzimidazol-3-ium-1-yl]ethanone bromide has a molecular weight of 665.63 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methylbenzimidazol-3-ium-1-yl]ethanone bromide is sourced from PubChem (CID 127041917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).