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

C17H16ClIN2 — CID 24761059

IUPAC5-chloro-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide
SMILESCn1cc(/C=C/c2cc[n+](C)cc2)c2cc(Cl)ccc21.[I-]
InChIInChI=1S/C17H16ClN2.HI/c1-19-9-7-13(8-10-19)3-4-14-12-20(2)17-6-5-15(18)11-16(14)17;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyYVOBYUIERARUEY-UHFFFAOYSA-M
MW410.69 g/mol
LogP0.83
Rot. Bonds2

About 5-chloro-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide

5-chloro-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide (PubChem CID 24761059) has the molecular formula C17H16ClIN2 and a molecular weight of 410.69 g/mol. Its IUPAC name is 5-chloro-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide.

Molecular Properties

Compound Name5-chloro-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide
PubChem CID24761059
Molecular FormulaC17H16ClIN2
Molecular Weight410.69 g/mol
Exact Mass410.00
IUPAC Name5-chloro-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide
SMILESCn1cc(/C=C/c2cc[n+](C)cc2)c2cc(Cl)ccc21.[I-]
InChIInChI=1S/C17H16ClN2.HI/c1-19-9-7-13(8-10-19)3-4-14-12-20(2)17-6-5-15(18)11-16(14)17;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyYVOBYUIERARUEY-UHFFFAOYSA-M
XLogP0.83
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.69
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-chloro-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide?
The IUPAC name of 5-chloro-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide (CID 24761059) is 5-chloro-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide.
What is the SMILES notation for 5-chloro-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide?
The canonical SMILES for 5-chloro-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide is Cn1cc(/C=C/c2cc[n+](C)cc2)c2cc(Cl)ccc21.[I-].
What is the InChIKey of 5-chloro-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide?
The InChIKey is YVOBYUIERARUEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16ClN2.HI/c1-19-9-7-13(8-10-19)3-4-14-12-20(2)17-6-5-15(18)11-16(14)17;/h3-12H,1-2H3;1H/q+1;/p-1.
What are the key properties of 5-chloro-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide?
5-chloro-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide has a molecular weight of 410.69 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide is sourced from PubChem (CID 24761059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).