3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride

C17H17ClN2 — CID 23724422

IUPAC3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride
SMILESCC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1.[Cl-]
InChIInChI=1S/C17H16N2.ClH/c1-2-19-11-9-14(10-12-19)7-8-15-13-18-17-6-4-3-5-16(15)17;/h3-13H,2H2,1H3;1H
InChIKeyFAWDVLGCPLCNLZ-UHFFFAOYSA-N
MW284.79 g/mol
LogP0.65
Rot. Bonds3

About 3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride

3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride (PubChem CID 23724422) has the molecular formula C17H17ClN2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride.

Molecular Properties

Compound Name3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride
PubChem CID23724422
Molecular FormulaC17H17ClN2
Molecular Weight284.79 g/mol
Exact Mass284.11
IUPAC Name3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride
SMILESCC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1.[Cl-]
InChIInChI=1S/C17H16N2.ClH/c1-2-19-11-9-14(10-12-19)7-8-15-13-18-17-6-4-3-5-16(15)17;/h3-13H,2H2,1H3;1H
InChIKeyFAWDVLGCPLCNLZ-UHFFFAOYSA-N
XLogP0.65
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride?
The IUPAC name of 3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride (CID 23724422) is 3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride.
What is the SMILES notation for 3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride?
The canonical SMILES for 3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride is CC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1.[Cl-].
What is the InChIKey of 3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride?
The InChIKey is FAWDVLGCPLCNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2.ClH/c1-2-19-11-9-14(10-12-19)7-8-15-13-18-17-6-4-3-5-16(15)17;/h3-13H,2H2,1H3;1H.
What are the key properties of 3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride?
3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride has a molecular weight of 284.79 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride is sourced from PubChem (CID 23724422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).