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

C17H17IN2O — CID 24747662

IUPAC6-methoxy-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide
SMILESCOc1ccc2c(/C=C/c3cc[n+](C)cc3)c[nH]c2c1.[I-]
InChIInChI=1S/C17H16N2O.HI/c1-19-9-7-13(8-10-19)3-4-14-12-18-17-11-15(20-2)5-6-16(14)17;/h3-12H,1-2H3;1H
InChIKeyBEANOGWLFJVCDC-UHFFFAOYSA-N
MW392.24 g/mol
LogP0.18
Rot. Bonds3

About 6-methoxy-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide

6-methoxy-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide (PubChem CID 24747662) has the molecular formula C17H17IN2O and a molecular weight of 392.24 g/mol. Its IUPAC name is 6-methoxy-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide.

Molecular Properties

Compound Name6-methoxy-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide
PubChem CID24747662
Molecular FormulaC17H17IN2O
Molecular Weight392.24 g/mol
Exact Mass392.04
IUPAC Name6-methoxy-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide
SMILESCOc1ccc2c(/C=C/c3cc[n+](C)cc3)c[nH]c2c1.[I-]
InChIInChI=1S/C17H16N2O.HI/c1-19-9-7-13(8-10-19)3-4-14-12-18-17-11-15(20-2)5-6-16(14)17;/h3-12H,1-2H3;1H
InChIKeyBEANOGWLFJVCDC-UHFFFAOYSA-N
XLogP0.18
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 50.18
H-Bond Donors ≤ 51
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 6-methoxy-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide?
The IUPAC name of 6-methoxy-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide (CID 24747662) is 6-methoxy-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide.
What is the SMILES notation for 6-methoxy-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide?
The canonical SMILES for 6-methoxy-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide is COc1ccc2c(/C=C/c3cc[n+](C)cc3)c[nH]c2c1.[I-].
What is the InChIKey of 6-methoxy-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide?
The InChIKey is BEANOGWLFJVCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O.HI/c1-19-9-7-13(8-10-19)3-4-14-12-18-17-11-15(20-2)5-6-16(14)17;/h3-12H,1-2H3;1H.
What are the key properties of 6-methoxy-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide?
6-methoxy-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide has a molecular weight of 392.24 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole iodide is sourced from PubChem (CID 24747662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).