3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyridin-2-ylethenyl)indol-1-ium

C25H25N2O+ — CID 59693526

IUPAC3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyridin-2-ylethenyl)indol-1-ium
SMILESCC1(C)C(C=Cc2ccccn2)=[N+](CCOc2ccccc2)c2ccccc21
InChIInChI=1S/C25H25N2O/c1-25(2)22-13-6-7-14-23(22)27(18-19-28-21-11-4-3-5-12-21)24(25)16-15-20-10-8-9-17-26-20/h3-17H,18-19H2,1-2H3/q+1
InChIKeyXDOVARRGTHSQCC-UHFFFAOYSA-N
MW369.49 g/mol
LogP5.25
Rot. Bonds6

About 3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyridin-2-ylethenyl)indol-1-ium

3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyridin-2-ylethenyl)indol-1-ium (PubChem CID 59693526) has the molecular formula C25H25N2O+ and a molecular weight of 369.49 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyridin-2-ylethenyl)indol-1-ium.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyridin-2-ylethenyl)indol-1-ium
PubChem CID59693526
Molecular FormulaC25H25N2O+
Molecular Weight369.49 g/mol
Exact Mass369.20
IUPAC Name3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyridin-2-ylethenyl)indol-1-ium
SMILESCC1(C)C(C=Cc2ccccn2)=[N+](CCOc2ccccc2)c2ccccc21
InChIInChI=1S/C25H25N2O/c1-25(2)22-13-6-7-14-23(22)27(18-19-28-21-11-4-3-5-12-21)24(25)16-15-20-10-8-9-17-26-20/h3-17H,18-19H2,1-2H3/q+1
InChIKeyXDOVARRGTHSQCC-UHFFFAOYSA-N
XLogP5.25
TPSA25.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3,3-dimethyl-1-(3-phenoxypropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenoxypropyl)indole
CID 59996521
1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium
CID 146012665
N-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate
CID 161264270
N-[(1E,3E)-4-[3,3-dimethyl-1-(3-tritiopropyl)indol-1-ium-2-yl]buta-1,3-dienyl]aniline
CID 154597393
4-[2-[1-[3-[2-[2-[4-(diethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-diethylaniline
CID 59383266
2-[3-[1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indole
CID 72522364
4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol
CID 126720628
2-(2-pyridin-2-ylethenyl)pyridine
CID 161029843
1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium
CID 71396886
2-[2-[3-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]ethyl acetate
CID 100988327
1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium
CID 23534262
3-[3,3-dimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]indol-1-ium-1-yl]propanoate;manganese
CID 58750907

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyridin-2-ylethenyl)indol-1-ium?
The IUPAC name of 3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyridin-2-ylethenyl)indol-1-ium (CID 59693526) is 3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyridin-2-ylethenyl)indol-1-ium.
What is the SMILES notation for 3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyridin-2-ylethenyl)indol-1-ium?
The canonical SMILES for 3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyridin-2-ylethenyl)indol-1-ium is CC1(C)C(C=Cc2ccccn2)=[N+](CCOc2ccccc2)c2ccccc21.
What is the InChIKey of 3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyridin-2-ylethenyl)indol-1-ium?
The InChIKey is XDOVARRGTHSQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N2O/c1-25(2)22-13-6-7-14-23(22)27(18-19-28-21-11-4-3-5-12-21)24(25)16-15-20-10-8-9-17-26-20/h3-17H,18-19H2,1-2H3/q+1.
What are the key properties of 3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyridin-2-ylethenyl)indol-1-ium?
3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyridin-2-ylethenyl)indol-1-ium has a molecular weight of 369.49 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyridin-2-ylethenyl)indol-1-ium is sourced from PubChem (CID 59693526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).