2-[(E)-2-(1H-indol-2-yl)ethenyl]-1-methylquinolin-1-ium iodide

C20H17IN2 — CID 118736720

IUPAC2-[(E)-2-(1H-indol-2-yl)ethenyl]-1-methylquinolin-1-ium iodide
SMILESC[n+]1c(/C=C/c2cc3ccccc3[nH]2)ccc2ccccc21.[I-]
InChIInChI=1S/C20H16N2.HI/c1-22-18(12-10-15-6-3-5-9-20(15)22)13-11-17-14-16-7-2-4-8-19(16)21-17;/h2-14H,1H3;1H
InChIKeyWJMLPGFICNNADA-UHFFFAOYSA-N
MW412.27 g/mol
LogP1.32
Rot. Bonds2

About 2-[(E)-2-(1H-indol-2-yl)ethenyl]-1-methylquinolin-1-ium iodide

2-[(E)-2-(1H-indol-2-yl)ethenyl]-1-methylquinolin-1-ium iodide (PubChem CID 118736720) has the molecular formula C20H17IN2 and a molecular weight of 412.27 g/mol. Its IUPAC name is 2-[(E)-2-(1H-indol-2-yl)ethenyl]-1-methylquinolin-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-(1H-indol-2-yl)ethenyl]-1-methylquinolin-1-ium iodide
PubChem CID118736720
Molecular FormulaC20H17IN2
Molecular Weight412.27 g/mol
Exact Mass412.04
IUPAC Name2-[(E)-2-(1H-indol-2-yl)ethenyl]-1-methylquinolin-1-ium iodide
SMILESC[n+]1c(/C=C/c2cc3ccccc3[nH]2)ccc2ccccc21.[I-]
InChIInChI=1S/C20H16N2.HI/c1-22-18(12-10-15-6-3-5-9-20(15)22)13-11-17-14-16-7-2-4-8-19(16)21-17;/h2-14H,1H3;1H
InChIKeyWJMLPGFICNNADA-UHFFFAOYSA-N
XLogP1.32
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(1H-indol-2-yl)ethenyl]-1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium iodide
CID 155553719
ethane;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole
CID 143924426
2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol
CID 91055292
1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium
CID 72508261
1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium
CID 89289948
ethane;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-indole
CID 143581960
2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium iodide
CID 56969496
1-methylquinolin-1-ium-2-carbaldehyde
CID 14454052
2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide
CID 70577732
2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium iodide
CID 118736714
2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium
CID 87742498
2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium
CID 56969497

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1H-indol-2-yl)ethenyl]-1-methylquinolin-1-ium iodide?
The IUPAC name of 2-[(E)-2-(1H-indol-2-yl)ethenyl]-1-methylquinolin-1-ium iodide (CID 118736720) is 2-[(E)-2-(1H-indol-2-yl)ethenyl]-1-methylquinolin-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-(1H-indol-2-yl)ethenyl]-1-methylquinolin-1-ium iodide?
The canonical SMILES for 2-[(E)-2-(1H-indol-2-yl)ethenyl]-1-methylquinolin-1-ium iodide is C[n+]1c(/C=C/c2cc3ccccc3[nH]2)ccc2ccccc21.[I-].
What is the InChIKey of 2-[(E)-2-(1H-indol-2-yl)ethenyl]-1-methylquinolin-1-ium iodide?
The InChIKey is WJMLPGFICNNADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2.HI/c1-22-18(12-10-15-6-3-5-9-20(15)22)13-11-17-14-16-7-2-4-8-19(16)21-17;/h2-14H,1H3;1H.
What are the key properties of 2-[(E)-2-(1H-indol-2-yl)ethenyl]-1-methylquinolin-1-ium iodide?
2-[(E)-2-(1H-indol-2-yl)ethenyl]-1-methylquinolin-1-ium iodide has a molecular weight of 412.27 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1H-indol-2-yl)ethenyl]-1-methylquinolin-1-ium iodide is sourced from PubChem (CID 118736720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).