3-[(Z)-2-(1-methyl-3H-pyridin-1-ium-4-yl)ethenyl]-1H-indole

C16H15N2+ — CID 176520301

IUPAC3-[(Z)-2-(1-methyl-3H-pyridin-1-ium-4-yl)ethenyl]-1H-indole
SMILESC[N+]1=CCC(/C=C\c2c[nH]c3ccccc23)=C=C1
InChIInChI=1S/C16H15N2/c1-18-10-8-13(9-11-18)6-7-14-12-17-16-5-3-2-4-15(14)16/h2-7,10-12,17H,8H2,1H3/q+1/b7-6-
InChIKeyLJRDGMHNTQXTML-SREVYHEPSA-N
MW235.31 g/mol
LogP3.34
Rot. Bonds2

About 3-[(Z)-2-(1-methyl-3H-pyridin-1-ium-4-yl)ethenyl]-1H-indole

3-[(Z)-2-(1-methyl-3H-pyridin-1-ium-4-yl)ethenyl]-1H-indole (PubChem CID 176520301) has the molecular formula C16H15N2+ and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-[(Z)-2-(1-methyl-3H-pyridin-1-ium-4-yl)ethenyl]-1H-indole.

Molecular Properties

Compound Name3-[(Z)-2-(1-methyl-3H-pyridin-1-ium-4-yl)ethenyl]-1H-indole
PubChem CID176520301
Molecular FormulaC16H15N2+
Molecular Weight235.31 g/mol
Exact Mass235.12
IUPAC Name3-[(Z)-2-(1-methyl-3H-pyridin-1-ium-4-yl)ethenyl]-1H-indole
SMILESC[N+]1=CCC(/C=C\c2c[nH]c3ccccc23)=C=C1
InChIInChI=1S/C16H15N2/c1-18-10-8-13(9-11-18)6-7-14-12-17-16-5-3-2-4-15(14)16/h2-7,10-12,17H,8H2,1H3/q+1/b7-6-
InChIKeyLJRDGMHNTQXTML-SREVYHEPSA-N
XLogP3.34
TPSA18.80 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 53.34
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

3-[(Z)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole iodide
CID 54609818
3-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]-1H-indole iodide
CID 53349400
3-(2-pyridin-2-ylethenyl)-1H-indole
CID 67252498
2-(1H-indol-3-yl)ethenyl-methylidyneazanium
CID 162800591
1H-indol-3-ylmethylidenephosphane
CID 136612599
4-[(Z)-2-(1H-indol-3-yl)ethenyl]quinoline
CID 54609523
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethenyl]prop-2-enamide
CID 54348960
3-[(E)-3-phenylprop-1-enyl]-1H-indole
CID 89155870
(E)-3-(1H-indol-3-yl)prop-2-enethioamide
CID 119088775
4-chlorobenzenesulfonate;3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole
CID 139077045
2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-piperidin-1-ylquinolin-1-ium iodide
CID 155540365
6-[(E)-2-(1H-indol-3-yl)ethenyl]-N,1-dimethylpyridin-1-ium-3-carboxamide iodide
CID 54609935

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(1-methyl-3H-pyridin-1-ium-4-yl)ethenyl]-1H-indole?
The IUPAC name of 3-[(Z)-2-(1-methyl-3H-pyridin-1-ium-4-yl)ethenyl]-1H-indole (CID 176520301) is 3-[(Z)-2-(1-methyl-3H-pyridin-1-ium-4-yl)ethenyl]-1H-indole.
What is the SMILES notation for 3-[(Z)-2-(1-methyl-3H-pyridin-1-ium-4-yl)ethenyl]-1H-indole?
The canonical SMILES for 3-[(Z)-2-(1-methyl-3H-pyridin-1-ium-4-yl)ethenyl]-1H-indole is C[N+]1=CCC(/C=C\c2c[nH]c3ccccc23)=C=C1.
What is the InChIKey of 3-[(Z)-2-(1-methyl-3H-pyridin-1-ium-4-yl)ethenyl]-1H-indole?
The InChIKey is LJRDGMHNTQXTML-SREVYHEPSA-N. The full InChI is InChI=1S/C16H15N2/c1-18-10-8-13(9-11-18)6-7-14-12-17-16-5-3-2-4-15(14)16/h2-7,10-12,17H,8H2,1H3/q+1/b7-6-.
What are the key properties of 3-[(Z)-2-(1-methyl-3H-pyridin-1-ium-4-yl)ethenyl]-1H-indole?
3-[(Z)-2-(1-methyl-3H-pyridin-1-ium-4-yl)ethenyl]-1H-indole has a molecular weight of 235.31 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(1-methyl-3H-pyridin-1-ium-4-yl)ethenyl]-1H-indole is sourced from PubChem (CID 176520301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).