1-(1-ethyl-2-phenylindol-3-yl)-2-(4-propylpyridin-1-ium-1-yl)ethanone

C26H27N2O+ — CID 8877422

IUPAC1-(1-ethyl-2-phenylindol-3-yl)-2-(4-propylpyridin-1-ium-1-yl)ethanone
SMILESCCCc1cc[n+](CC(=O)c2c(-c3ccccc3)n(CC)c3ccccc23)cc1
InChIInChI=1S/C26H27N2O/c1-3-10-20-15-17-27(18-16-20)19-24(29)25-22-13-8-9-14-23(22)28(4-2)26(25)21-11-6-5-7-12-21/h5-9,11-18H,3-4,10,19H2,1-2H3/q+1
InChIKeyOHRNOWBCIGMJIT-UHFFFAOYSA-N
MW383.52 g/mol
LogP5.45
Rot. Bonds7

About 1-(1-ethyl-2-phenylindol-3-yl)-2-(4-propylpyridin-1-ium-1-yl)ethanone

1-(1-ethyl-2-phenylindol-3-yl)-2-(4-propylpyridin-1-ium-1-yl)ethanone (PubChem CID 8877422) has the molecular formula C26H27N2O+ and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-(1-ethyl-2-phenylindol-3-yl)-2-(4-propylpyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-ethyl-2-phenylindol-3-yl)-2-(4-propylpyridin-1-ium-1-yl)ethanone
PubChem CID8877422
Molecular FormulaC26H27N2O+
Molecular Weight383.52 g/mol
Exact Mass383.21
IUPAC Name1-(1-ethyl-2-phenylindol-3-yl)-2-(4-propylpyridin-1-ium-1-yl)ethanone
SMILESCCCc1cc[n+](CC(=O)c2c(-c3ccccc3)n(CC)c3ccccc23)cc1
InChIInChI=1S/C26H27N2O/c1-3-10-20-15-17-27(18-16-20)19-24(29)25-22-13-8-9-14-23(22)28(4-2)26(25)21-11-6-5-7-12-21/h5-9,11-18H,3-4,10,19H2,1-2H3/q+1
InChIKeyOHRNOWBCIGMJIT-UHFFFAOYSA-N
XLogP5.45
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.52
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(1-ethyl-2-phenylindol-3-yl)ethanone
CID 8855216
2-(2-acetylphenoxy)-1-(1-ethyl-2-phenylindol-3-yl)ethanone
CID 7539637
1-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831837
(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-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 7681379
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 1-(1-ethyl-2-phenylindol-3-yl)-2-(4-propylpyridin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(1-ethyl-2-phenylindol-3-yl)-2-(4-propylpyridin-1-ium-1-yl)ethanone (CID 8877422) is 1-(1-ethyl-2-phenylindol-3-yl)-2-(4-propylpyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(1-ethyl-2-phenylindol-3-yl)-2-(4-propylpyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(1-ethyl-2-phenylindol-3-yl)-2-(4-propylpyridin-1-ium-1-yl)ethanone is CCCc1cc[n+](CC(=O)c2c(-c3ccccc3)n(CC)c3ccccc23)cc1.
What is the InChIKey of 1-(1-ethyl-2-phenylindol-3-yl)-2-(4-propylpyridin-1-ium-1-yl)ethanone?
The InChIKey is OHRNOWBCIGMJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N2O/c1-3-10-20-15-17-27(18-16-20)19-24(29)25-22-13-8-9-14-23(22)28(4-2)26(25)21-11-6-5-7-12-21/h5-9,11-18H,3-4,10,19H2,1-2H3/q+1.
What are the key properties of 1-(1-ethyl-2-phenylindol-3-yl)-2-(4-propylpyridin-1-ium-1-yl)ethanone?
1-(1-ethyl-2-phenylindol-3-yl)-2-(4-propylpyridin-1-ium-1-yl)ethanone has a molecular weight of 383.52 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2-phenylindol-3-yl)-2-(4-propylpyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8877422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).