2-(3-acetylpyridin-1-ium-1-yl)-1-(2-methyl-1H-indol-3-yl)ethanone

C18H17N2O2+ — CID 8830395

IUPAC2-(3-acetylpyridin-1-ium-1-yl)-1-(2-methyl-1H-indol-3-yl)ethanone
SMILESCC(=O)c1ccc[n+](CC(=O)c2c(C)[nH]c3ccccc23)c1
InChIInChI=1S/C18H16N2O2/c1-12-18(15-7-3-4-8-16(15)19-12)17(22)11-20-9-5-6-14(10-20)13(2)21/h3-10H,11H2,1-2H3/p+1
InChIKeyJYZZFRZTXDXGSM-UHFFFAOYSA-O
MW293.35 g/mol
LogP2.85
Rot. Bonds4

About 2-(3-acetylpyridin-1-ium-1-yl)-1-(2-methyl-1H-indol-3-yl)ethanone

2-(3-acetylpyridin-1-ium-1-yl)-1-(2-methyl-1H-indol-3-yl)ethanone (PubChem CID 8830395) has the molecular formula C18H17N2O2+ and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-(3-acetylpyridin-1-ium-1-yl)-1-(2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-acetylpyridin-1-ium-1-yl)-1-(2-methyl-1H-indol-3-yl)ethanone
PubChem CID8830395
Molecular FormulaC18H17N2O2+
Molecular Weight293.35 g/mol
Exact Mass293.13
IUPAC Name2-(3-acetylpyridin-1-ium-1-yl)-1-(2-methyl-1H-indol-3-yl)ethanone
SMILESCC(=O)c1ccc[n+](CC(=O)c2c(C)[nH]c3ccccc23)c1
InChIInChI=1S/C18H16N2O2/c1-12-18(15-7-3-4-8-16(15)19-12)17(22)11-20-9-5-6-14(10-20)13(2)21/h3-10H,11H2,1-2H3/p+1
InChIKeyJYZZFRZTXDXGSM-UHFFFAOYSA-O
XLogP2.85
TPSA53.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(3-acetylpyridin-1-ium-1-yl)-1-(2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-1-(2-methyl-1H-indol-3-yl)ethanone (CID 8830395) is 2-(3-acetylpyridin-1-ium-1-yl)-1-(2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-(3-acetylpyridin-1-ium-1-yl)-1-(2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-(3-acetylpyridin-1-ium-1-yl)-1-(2-methyl-1H-indol-3-yl)ethanone is CC(=O)c1ccc[n+](CC(=O)c2c(C)[nH]c3ccccc23)c1.
What is the InChIKey of 2-(3-acetylpyridin-1-ium-1-yl)-1-(2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is JYZZFRZTXDXGSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16N2O2/c1-12-18(15-7-3-4-8-16(15)19-12)17(22)11-20-9-5-6-14(10-20)13(2)21/h3-10H,11H2,1-2H3/p+1.
What are the key properties of 2-(3-acetylpyridin-1-ium-1-yl)-1-(2-methyl-1H-indol-3-yl)ethanone?
2-(3-acetylpyridin-1-ium-1-yl)-1-(2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 293.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylpyridin-1-ium-1-yl)-1-(2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 8830395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).