2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-piperidin-1-ylquinolin-1-ium iodide

C25H26IN3 — CID 155540365

IUPAC2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-piperidin-1-ylquinolin-1-ium iodide
SMILESC[n+]1c(/C=C/c2c[nH]c3ccccc23)cc(N2CCCCC2)c2ccccc21.[I-]
InChIInChI=1S/C25H25N3.HI/c1-27-20(14-13-19-18-26-23-11-5-3-9-21(19)23)17-25(28-15-7-2-8-16-28)22-10-4-6-12-24(22)27;/h3-6,9-14,17-18H,2,7-8,15-16H2,1H3;1H
InChIKeyAPHDXBHETMWGOS-UHFFFAOYSA-N
MW495.41 g/mol
LogP2.31
Rot. Bonds3

About 2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-piperidin-1-ylquinolin-1-ium iodide

2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-piperidin-1-ylquinolin-1-ium iodide (PubChem CID 155540365) has the molecular formula C25H26IN3 and a molecular weight of 495.41 g/mol. Its IUPAC name is 2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-piperidin-1-ylquinolin-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-piperidin-1-ylquinolin-1-ium iodide
PubChem CID155540365
Molecular FormulaC25H26IN3
Molecular Weight495.41 g/mol
Exact Mass495.12
IUPAC Name2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-piperidin-1-ylquinolin-1-ium iodide
SMILESC[n+]1c(/C=C/c2c[nH]c3ccccc23)cc(N2CCCCC2)c2ccccc21.[I-]
InChIInChI=1S/C25H25N3.HI/c1-27-20(14-13-19-18-26-23-11-5-3-9-21(19)23)17-25(28-15-7-2-8-16-28)22-10-4-6-12-24(22)27;/h3-6,9-14,17-18H,2,7-8,15-16H2,1H3;1H
InChIKeyAPHDXBHETMWGOS-UHFFFAOYSA-N
XLogP2.31
TPSA22.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', '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-3-yl)ethenyl]-1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium iodide
CID 155548597
2-[2-(1H-indol-3-yl)ethenyl]-1-methyl-N-(2-piperidin-1-ylethyl)quinolin-1-ium-4-amine
CID 174240183
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
N,N-dimethyl-4-[2-[1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium-2-yl]ethenyl]aniline
CID 176732569
(E)-1-(1H-indol-3-yl)-N-piperidin-1-ylmethanimine
CID 135675955
6-[(E)-2-(1H-indol-3-yl)ethenyl]-N,1-dimethylpyridin-1-ium-3-carboxamide iodide
CID 54609935
1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium
CID 53315732
3-[(Z)-2-(1-methyl-3H-pyridin-1-ium-4-yl)ethenyl]-1H-indole
CID 176520301
2-(1H-indol-3-yl)ethenyl-methylidyneazanium
CID 162800591
2-[2-(1H-indol-3-yl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]-1-methylquinazolin-1-ium-4-one
CID 123487877
4-[(Z)-2-(1H-indol-3-yl)ethenyl]quinoline
CID 54609523

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-piperidin-1-ylquinolin-1-ium iodide?
The IUPAC name of 2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-piperidin-1-ylquinolin-1-ium iodide (CID 155540365) is 2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-piperidin-1-ylquinolin-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-piperidin-1-ylquinolin-1-ium iodide?
The canonical SMILES for 2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-piperidin-1-ylquinolin-1-ium iodide is C[n+]1c(/C=C/c2c[nH]c3ccccc23)cc(N2CCCCC2)c2ccccc21.[I-].
What is the InChIKey of 2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-piperidin-1-ylquinolin-1-ium iodide?
The InChIKey is APHDXBHETMWGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3.HI/c1-27-20(14-13-19-18-26-23-11-5-3-9-21(19)23)17-25(28-15-7-2-8-16-28)22-10-4-6-12-24(22)27;/h3-6,9-14,17-18H,2,7-8,15-16H2,1H3;1H.
What are the key properties of 2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-piperidin-1-ylquinolin-1-ium iodide?
2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-piperidin-1-ylquinolin-1-ium iodide has a molecular weight of 495.41 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-piperidin-1-ylquinolin-1-ium iodide is sourced from PubChem (CID 155540365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).