2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium

C20H22NO+ — CID 6229471

IUPAC2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium
SMILESCOc1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C20H22NO/c1-20(2)17-7-5-6-8-18(17)21(3)19(20)14-11-15-9-12-16(22-4)13-10-15/h5-14H,1-4H3/q+1/b14-11+
InChIKeyAESIHUSCPZMZBD-SDNWHVSQSA-N
MW292.40 g/mol
LogP4.41
Rot. Bonds3

About 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium

2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium (PubChem CID 6229471) has the molecular formula C20H22NO+ and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium.

Molecular Properties

Compound Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium
PubChem CID6229471
Molecular FormulaC20H22NO+
Molecular Weight292.40 g/mol
Exact Mass292.17
IUPAC Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium
SMILESCOc1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C20H22NO/c1-20(2)17-7-5-6-8-18(17)21(3)19(20)14-11-15-9-12-16(22-4)13-10-15/h5-14H,1-4H3/q+1/b14-11+
InChIKeyAESIHUSCPZMZBD-SDNWHVSQSA-N
XLogP4.41
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium?
The IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium (CID 6229471) is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium.
What is the SMILES notation for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium?
The canonical SMILES for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium is COc1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.
What is the InChIKey of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium?
The InChIKey is AESIHUSCPZMZBD-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H22NO/c1-20(2)17-7-5-6-8-18(17)21(3)19(20)14-11-15-9-12-16(22-4)13-10-15/h5-14H,1-4H3/q+1/b14-11+.
What are the key properties of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium?
2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium has a molecular weight of 292.40 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium is sourced from PubChem (CID 6229471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).