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

C18H19IN2O — CID 24761063

IUPAC5-methoxy-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide
SMILESCOc1ccc2c(c1)c(/C=C/c1cc[n+](C)cc1)cn2C.[I-]
InChIInChI=1S/C18H19N2O.HI/c1-19-10-8-14(9-11-19)4-5-15-13-20(2)18-7-6-16(21-3)12-17(15)18;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKeyQNYPBZLIANNRTO-UHFFFAOYSA-M
MW406.27 g/mol
LogP0.19
Rot. Bonds3

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

5-methoxy-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide (PubChem CID 24761063) has the molecular formula C18H19IN2O and a molecular weight of 406.27 g/mol. Its IUPAC name is 5-methoxy-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide.

Molecular Properties

Compound Name5-methoxy-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide
PubChem CID24761063
Molecular FormulaC18H19IN2O
Molecular Weight406.27 g/mol
Exact Mass406.05
IUPAC Name5-methoxy-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide
SMILESCOc1ccc2c(c1)c(/C=C/c1cc[n+](C)cc1)cn2C.[I-]
InChIInChI=1S/C18H19N2O.HI/c1-19-10-8-14(9-11-19)4-5-15-13-20(2)18-7-6-16(21-3)12-17(15)18;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKeyQNYPBZLIANNRTO-UHFFFAOYSA-M
XLogP0.19
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methoxy-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide?
The IUPAC name of 5-methoxy-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide (CID 24761063) is 5-methoxy-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide.
What is the SMILES notation for 5-methoxy-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide?
The canonical SMILES for 5-methoxy-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide is COc1ccc2c(c1)c(/C=C/c1cc[n+](C)cc1)cn2C.[I-].
What is the InChIKey of 5-methoxy-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide?
The InChIKey is QNYPBZLIANNRTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N2O.HI/c1-19-10-8-14(9-11-19)4-5-15-13-20(2)18-7-6-16(21-3)12-17(15)18;/h4-13H,1-3H3;1H/q+1;/p-1.
What are the key properties of 5-methoxy-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide?
5-methoxy-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide has a molecular weight of 406.27 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole iodide is sourced from PubChem (CID 24761063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).