2,3,3-trimethyl-1-(2-phenoxyethyl)indol-1-ium

C19H22NO+ — CID 59310584

IUPAC2,3,3-trimethyl-1-(2-phenoxyethyl)indol-1-ium
SMILESCC1=[N+](CCOc2ccccc2)c2ccccc2C1(C)C
InChIInChI=1S/C19H22NO/c1-15-19(2,3)17-11-7-8-12-18(17)20(15)13-14-21-16-9-5-4-6-10-16/h4-12H,13-14H2,1-3H3/q+1
InChIKeyFEJWPKGVNZDLFI-UHFFFAOYSA-N
MW280.39 g/mol
LogP4.16
Rot. Bonds4

About 2,3,3-trimethyl-1-(2-phenoxyethyl)indol-1-ium

2,3,3-trimethyl-1-(2-phenoxyethyl)indol-1-ium (PubChem CID 59310584) has the molecular formula C19H22NO+ and a molecular weight of 280.39 g/mol. Its IUPAC name is 2,3,3-trimethyl-1-(2-phenoxyethyl)indol-1-ium.

Molecular Properties

Compound Name2,3,3-trimethyl-1-(2-phenoxyethyl)indol-1-ium
PubChem CID59310584
Molecular FormulaC19H22NO+
Molecular Weight280.39 g/mol
Exact Mass280.17
IUPAC Name2,3,3-trimethyl-1-(2-phenoxyethyl)indol-1-ium
SMILESCC1=[N+](CCOc2ccccc2)c2ccccc2C1(C)C
InChIInChI=1S/C19H22NO/c1-15-19(2,3)17-11-7-8-12-18(17)20(15)13-14-21-16-9-5-4-6-10-16/h4-12H,13-14H2,1-3H3/q+1
InChIKeyFEJWPKGVNZDLFI-UHFFFAOYSA-N
XLogP4.16
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-1-(2-phenoxyethyl)indol-1-ium?
The IUPAC name of 2,3,3-trimethyl-1-(2-phenoxyethyl)indol-1-ium (CID 59310584) is 2,3,3-trimethyl-1-(2-phenoxyethyl)indol-1-ium.
What is the SMILES notation for 2,3,3-trimethyl-1-(2-phenoxyethyl)indol-1-ium?
The canonical SMILES for 2,3,3-trimethyl-1-(2-phenoxyethyl)indol-1-ium is CC1=[N+](CCOc2ccccc2)c2ccccc2C1(C)C.
What is the InChIKey of 2,3,3-trimethyl-1-(2-phenoxyethyl)indol-1-ium?
The InChIKey is FEJWPKGVNZDLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22NO/c1-15-19(2,3)17-11-7-8-12-18(17)20(15)13-14-21-16-9-5-4-6-10-16/h4-12H,13-14H2,1-3H3/q+1.
What are the key properties of 2,3,3-trimethyl-1-(2-phenoxyethyl)indol-1-ium?
2,3,3-trimethyl-1-(2-phenoxyethyl)indol-1-ium has a molecular weight of 280.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-1-(2-phenoxyethyl)indol-1-ium is sourced from PubChem (CID 59310584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).