1-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole

C17H17N2+ — CID 918978

IUPAC1-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole
SMILESCn1cc(C=Cc2cc[n+](C)cc2)c2ccccc21
InChIInChI=1S/C17H17N2/c1-18-11-9-14(10-12-18)7-8-15-13-19(2)17-6-4-3-5-16(15)17/h3-13H,1-2H3/q+1
InChIKeyDXLAIHWOPBQYIT-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.17
Rot. Bonds2

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

1-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole (PubChem CID 918978) has the molecular formula C17H17N2+ and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole.

Molecular Properties

Compound Name1-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole
PubChem CID918978
Molecular FormulaC17H17N2+
Molecular Weight249.34 g/mol
Exact Mass249.14
IUPAC Name1-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole
SMILESCn1cc(C=Cc2cc[n+](C)cc2)c2ccccc21
InChIInChI=1S/C17H17N2/c1-18-11-9-14(10-12-18)7-8-15-13-19(2)17-6-4-3-5-16(15)17/h3-13H,1-2H3/q+1
InChIKeyDXLAIHWOPBQYIT-UHFFFAOYSA-N
XLogP3.17
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole?
The IUPAC name of 1-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole (CID 918978) is 1-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole.
What is the SMILES notation for 1-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole?
The canonical SMILES for 1-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole is Cn1cc(C=Cc2cc[n+](C)cc2)c2ccccc21.
What is the InChIKey of 1-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole?
The InChIKey is DXLAIHWOPBQYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2/c1-18-11-9-14(10-12-18)7-8-15-13-19(2)17-6-4-3-5-16(15)17/h3-13H,1-2H3/q+1.
What are the key properties of 1-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole?
1-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole has a molecular weight of 249.34 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole is sourced from PubChem (CID 918978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).