2-(4-benzylpyridin-1-ium-1-yl)-1-(7-ethyl-1H-indol-3-yl)ethanone

C24H23N2O+ — CID 8859871

IUPAC2-(4-benzylpyridin-1-ium-1-yl)-1-(7-ethyl-1H-indol-3-yl)ethanone
SMILESCCc1cccc2c(C(=O)C[n+]3ccc(Cc4ccccc4)cc3)c[nH]c12
InChIInChI=1S/C24H22N2O/c1-2-20-9-6-10-21-22(16-25-24(20)21)23(27)17-26-13-11-19(12-14-26)15-18-7-4-3-5-8-18/h3-14,16H,2,15,17H2,1H3/p+1
InChIKeyDORMKQTUHREHGS-UHFFFAOYSA-O
MW355.46 g/mol
LogP4.49
Rot. Bonds6

About 2-(4-benzylpyridin-1-ium-1-yl)-1-(7-ethyl-1H-indol-3-yl)ethanone

2-(4-benzylpyridin-1-ium-1-yl)-1-(7-ethyl-1H-indol-3-yl)ethanone (PubChem CID 8859871) has the molecular formula C24H23N2O+ and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-(4-benzylpyridin-1-ium-1-yl)-1-(7-ethyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-benzylpyridin-1-ium-1-yl)-1-(7-ethyl-1H-indol-3-yl)ethanone
PubChem CID8859871
Molecular FormulaC24H23N2O+
Molecular Weight355.46 g/mol
Exact Mass355.18
IUPAC Name2-(4-benzylpyridin-1-ium-1-yl)-1-(7-ethyl-1H-indol-3-yl)ethanone
SMILESCCc1cccc2c(C(=O)C[n+]3ccc(Cc4ccccc4)cc3)c[nH]c12
InChIInChI=1S/C24H22N2O/c1-2-20-9-6-10-21-22(16-25-24(20)21)23(27)17-26-13-11-19(12-14-26)15-18-7-4-3-5-8-18/h3-14,16H,2,15,17H2,1H3/p+1
InChIKeyDORMKQTUHREHGS-UHFFFAOYSA-O
XLogP4.49
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(4-benzylpyridin-1-ium-1-yl)-1-(7-ethyl-1H-indol-3-yl)ethanone?
The IUPAC name of 2-(4-benzylpyridin-1-ium-1-yl)-1-(7-ethyl-1H-indol-3-yl)ethanone (CID 8859871) is 2-(4-benzylpyridin-1-ium-1-yl)-1-(7-ethyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-(4-benzylpyridin-1-ium-1-yl)-1-(7-ethyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-(4-benzylpyridin-1-ium-1-yl)-1-(7-ethyl-1H-indol-3-yl)ethanone is CCc1cccc2c(C(=O)C[n+]3ccc(Cc4ccccc4)cc3)c[nH]c12.
What is the InChIKey of 2-(4-benzylpyridin-1-ium-1-yl)-1-(7-ethyl-1H-indol-3-yl)ethanone?
The InChIKey is DORMKQTUHREHGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22N2O/c1-2-20-9-6-10-21-22(16-25-24(20)21)23(27)17-26-13-11-19(12-14-26)15-18-7-4-3-5-8-18/h3-14,16H,2,15,17H2,1H3/p+1.
What are the key properties of 2-(4-benzylpyridin-1-ium-1-yl)-1-(7-ethyl-1H-indol-3-yl)ethanone?
2-(4-benzylpyridin-1-ium-1-yl)-1-(7-ethyl-1H-indol-3-yl)ethanone has a molecular weight of 355.46 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpyridin-1-ium-1-yl)-1-(7-ethyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 8859871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).