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

C17H17ClN2 — CID 45488273

IUPAC2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride
SMILESCc1[nH]c2ccccc2c1/C=C/c1cc[n+](C)cc1.[Cl-]
InChIInChI=1S/C17H16N2.ClH/c1-13-15(16-5-3-4-6-17(16)18-13)8-7-14-9-11-19(2)12-10-14;/h3-12H,1-2H3;1H
InChIKeyQJKXPZXUHJOTKR-UHFFFAOYSA-N
MW284.79 g/mol
LogP0.48
Rot. Bonds2

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

2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride (PubChem CID 45488273) has the molecular formula C17H17ClN2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride.

Molecular Properties

Compound Name2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride
PubChem CID45488273
Molecular FormulaC17H17ClN2
Molecular Weight284.79 g/mol
Exact Mass284.11
IUPAC Name2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride
SMILESCc1[nH]c2ccccc2c1/C=C/c1cc[n+](C)cc1.[Cl-]
InChIInChI=1S/C17H16N2.ClH/c1-13-15(16-5-3-4-6-17(16)18-13)8-7-14-9-11-19(2)12-10-14;/h3-12H,1-2H3;1H
InChIKeyQJKXPZXUHJOTKR-UHFFFAOYSA-N
XLogP0.48
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine
CID 73350754
N,1-dimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine iodide
CID 71818676
(E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 960498
ethane;1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 142017607
1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide
CID 12946925
2-methyl-3-[(E)-3-phenylprop-1-enyl]-1H-indole
CID 132502200
1-methyl-4-[(E)-2-[2,3,5,6-tetrabromo-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium
CID 11506100
N-methyl-N-[1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-yl]acetamide
CID 71818828
methyl 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium-5-carboxylate
CID 46499643
(E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid
CID 82293705
hydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium
CID 74934976
3-methyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]quinazolin-4-one
CID 2880245

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride?
The IUPAC name of 2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride (CID 45488273) is 2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride.
What is the SMILES notation for 2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride?
The canonical SMILES for 2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride is Cc1[nH]c2ccccc2c1/C=C/c1cc[n+](C)cc1.[Cl-].
What is the InChIKey of 2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride?
The InChIKey is QJKXPZXUHJOTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2.ClH/c1-13-15(16-5-3-4-6-17(16)18-13)8-7-14-9-11-19(2)12-10-14;/h3-12H,1-2H3;1H.
What are the key properties of 2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride?
2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride has a molecular weight of 284.79 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride is sourced from PubChem (CID 45488273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).