3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide

C16H15IN2 — CID 11325914

IUPAC3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide
SMILESC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1.[I-]
InChIInChI=1S/C16H14N2.HI/c1-18-10-8-13(9-11-18)6-7-14-12-17-16-5-3-2-4-15(14)16;/h2-12H,1H3;1H
InChIKeyUURAKYSOOXPORG-UHFFFAOYSA-N
MW362.21 g/mol
LogP0.17
Rot. Bonds2

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

3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide (PubChem CID 11325914) has the molecular formula C16H15IN2 and a molecular weight of 362.21 g/mol. Its IUPAC name is 3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide.

Molecular Properties

Compound Name3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide
PubChem CID11325914
Molecular FormulaC16H15IN2
Molecular Weight362.21 g/mol
Exact Mass362.03
IUPAC Name3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide
SMILESC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1.[I-]
InChIInChI=1S/C16H14N2.HI/c1-18-10-8-13(9-11-18)6-7-14-12-17-16-5-3-2-4-15(14)16;/h2-12H,1H3;1H
InChIKeyUURAKYSOOXPORG-UHFFFAOYSA-N
XLogP0.17
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide?
The IUPAC name of 3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide (CID 11325914) is 3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide.
What is the SMILES notation for 3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide?
The canonical SMILES for 3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide is C[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1.[I-].
What is the InChIKey of 3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide?
The InChIKey is UURAKYSOOXPORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2.HI/c1-18-10-8-13(9-11-18)6-7-14-12-17-16-5-3-2-4-15(14)16;/h2-12H,1H3;1H.
What are the key properties of 3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide?
3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide has a molecular weight of 362.21 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide is sourced from PubChem (CID 11325914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).