2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(1-ethyl-2-phenylindol-3-yl)ethanone

C27H24N3O+ — CID 8855216

IUPAC2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(1-ethyl-2-phenylindol-3-yl)ethanone
SMILESC=Cn1c[n+](CC(=O)c2c(-c3ccccc3)n(CC)c3ccccc23)c2ccccc21
InChIInChI=1S/C27H24N3O/c1-3-28-19-29(24-17-11-10-16-23(24)28)18-25(31)26-21-14-8-9-15-22(21)30(4-2)27(26)20-12-6-5-7-13-20/h3,5-17,19H,1,4,18H2,2H3/q+1
InChIKeyYQTDSZQMCIYBDO-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.55
Rot. Bonds6

About 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(1-ethyl-2-phenylindol-3-yl)ethanone

2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(1-ethyl-2-phenylindol-3-yl)ethanone (PubChem CID 8855216) has the molecular formula C27H24N3O+ and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(1-ethyl-2-phenylindol-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(1-ethyl-2-phenylindol-3-yl)ethanone
PubChem CID8855216
Molecular FormulaC27H24N3O+
Molecular Weight406.51 g/mol
Exact Mass406.19
IUPAC Name2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(1-ethyl-2-phenylindol-3-yl)ethanone
SMILESC=Cn1c[n+](CC(=O)c2c(-c3ccccc3)n(CC)c3ccccc23)c2ccccc21
InChIInChI=1S/C27H24N3O/c1-3-28-19-29(24-17-11-10-16-23(24)28)18-25(31)26-21-14-8-9-15-22(21)30(4-2)27(26)20-12-6-5-7-13-20/h3,5-17,19H,1,4,18H2,2H3/q+1
InChIKeyYQTDSZQMCIYBDO-UHFFFAOYSA-N
XLogP5.55
TPSA30.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.55
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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Related Compounds

1-(1-ethyl-2-phenylindol-3-yl)-2-(4-propylpyridin-1-ium-1-yl)ethanone
CID 8877422
2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(4-ethylphenyl)ethanone
CID 8854860
2-(3-ethenylbenzimidazol-1-ium-1-yl)-N,N-dimethylacetamide
CID 8854832
2-(2-acetylphenoxy)-1-(1-ethyl-2-phenylindol-3-yl)ethanone
CID 7539637
(2-chlorophenyl)-(1-ethyl-2-phenylindol-3-yl)methanone
CID 154139542
1-(1-ethyl-2-phenylindol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone
CID 2108508
1-(1-ethyl-2-phenylindol-3-yl)-2-[10-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-4,7,13,16-tetraphenylcyclooctadeca-1,2,3,7,8,9,13,14,15-nonaen-5,11,17-triyn-1-yl]ethanone
CID 102102276
1-(1-ethyl-2-phenylindol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 17441584
2-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3295430
1-(1-ethyl-2-phenylindol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 2406607
2-[1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]piperidin-4-yl]acetamide
CID 87017632
N'-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethoxy]-3-methoxypropanimidamide
CID 72684363

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(1-ethyl-2-phenylindol-3-yl)ethanone?
The IUPAC name of 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(1-ethyl-2-phenylindol-3-yl)ethanone (CID 8855216) is 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(1-ethyl-2-phenylindol-3-yl)ethanone.
What is the SMILES notation for 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(1-ethyl-2-phenylindol-3-yl)ethanone?
The canonical SMILES for 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(1-ethyl-2-phenylindol-3-yl)ethanone is C=Cn1c[n+](CC(=O)c2c(-c3ccccc3)n(CC)c3ccccc23)c2ccccc21.
What is the InChIKey of 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(1-ethyl-2-phenylindol-3-yl)ethanone?
The InChIKey is YQTDSZQMCIYBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N3O/c1-3-28-19-29(24-17-11-10-16-23(24)28)18-25(31)26-21-14-8-9-15-22(21)30(4-2)27(26)20-12-6-5-7-13-20/h3,5-17,19H,1,4,18H2,2H3/q+1.
What are the key properties of 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(1-ethyl-2-phenylindol-3-yl)ethanone?
2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(1-ethyl-2-phenylindol-3-yl)ethanone has a molecular weight of 406.51 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(1-ethyl-2-phenylindol-3-yl)ethanone is sourced from PubChem (CID 8855216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).