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

C16H15IN2 — CID 53349400

IUPAC3-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]-1H-indole iodide
SMILESC[n+]1cccc(/C=C/c2c[nH]c3ccccc23)c1.[I-]
InChIInChI=1S/C16H15N2.HI/c1-18-10-4-5-13(12-18)8-9-14-11-17-16-7-3-2-6-15(14)16;/h2-12,17H,1H3;1H/q+1;/p-1/b9-8+;
InChIKeyWXLJFCGCULZKTO-HRNDJLQDSA-M
MW362.21 g/mol
LogP0.17
Rot. Bonds2

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

3-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]-1H-indole iodide (PubChem CID 53349400) 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-3-yl)ethenyl]-1H-indole iodide.

Molecular Properties

Compound Name3-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]-1H-indole iodide
PubChem CID53349400
Molecular FormulaC16H15IN2
Molecular Weight362.21 g/mol
Exact Mass362.03
IUPAC Name3-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]-1H-indole iodide
SMILESC[n+]1cccc(/C=C/c2c[nH]c3ccccc23)c1.[I-]
InChIInChI=1S/C16H15N2.HI/c1-18-10-4-5-13(12-18)8-9-14-11-17-16-7-3-2-6-15(14)16;/h2-12,17H,1H3;1H/q+1;/p-1/b9-8+;
InChIKeyWXLJFCGCULZKTO-HRNDJLQDSA-M
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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Related Compounds

3-[(Z)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole iodide
CID 54609818
6-[(E)-2-(1H-indol-3-yl)ethenyl]-N,1-dimethylpyridin-1-ium-3-carboxamide iodide
CID 54609935
4-chlorobenzenesulfonate;3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole
CID 139077045
4-[(Z)-2-(1H-indol-3-yl)ethenyl]quinoline
CID 54609523
3-[(Z)-2-(1-methyl-3H-pyridin-1-ium-4-yl)ethenyl]-1H-indole
CID 176520301
3-(2-pyridin-2-ylethenyl)-1H-indole
CID 67252498
2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-piperidin-1-ylquinolin-1-ium iodide
CID 155540365
2-(1H-indol-3-yl)ethenyl-methylidyneazanium
CID 162800591
1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium
CID 53315732
4-[(Z)-2-(1H-indol-3-yl)ethenyl]-7,8-dimethylquinoline
CID 99904395
2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium iodide
CID 155548597
3-[(E)-3-phenylprop-1-enyl]-1H-indole
CID 89155870

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]-1H-indole iodide?
The IUPAC name of 3-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]-1H-indole iodide (CID 53349400) is 3-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]-1H-indole iodide.
What is the SMILES notation for 3-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]-1H-indole iodide?
The canonical SMILES for 3-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]-1H-indole iodide is C[n+]1cccc(/C=C/c2c[nH]c3ccccc23)c1.[I-].
What is the InChIKey of 3-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]-1H-indole iodide?
The InChIKey is WXLJFCGCULZKTO-HRNDJLQDSA-M. The full InChI is InChI=1S/C16H15N2.HI/c1-18-10-4-5-13(12-18)8-9-14-11-17-16-7-3-2-6-15(14)16;/h2-12,17H,1H3;1H/q+1;/p-1/b9-8+;.
What are the key properties of 3-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]-1H-indole iodide?
3-[(E)-2-(1-methylpyridin-1-ium-3-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-3-yl)ethenyl]-1H-indole iodide is sourced from PubChem (CID 53349400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).