2-(2,3,3-trimethylindol-1-ium-1-yl)ethyl formate

C14H18NO2+ — CID 58471153

IUPAC2-(2,3,3-trimethylindol-1-ium-1-yl)ethyl formate
SMILESCC1=[N+](CCOC=O)c2ccccc2C1(C)C
InChIInChI=1S/C14H18NO2/c1-11-14(2,3)12-6-4-5-7-13(12)15(11)8-9-17-10-16/h4-7,10H,8-9H2,1-3H3/q+1
InChIKeyQNRNTOAFOCZQPK-UHFFFAOYSA-N
MW232.30 g/mol
LogP2.26
Rot. Bonds4

About 2-(2,3,3-trimethylindol-1-ium-1-yl)ethyl formate

2-(2,3,3-trimethylindol-1-ium-1-yl)ethyl formate (PubChem CID 58471153) has the molecular formula C14H18NO2+ and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-(2,3,3-trimethylindol-1-ium-1-yl)ethyl formate.

Molecular Properties

Compound Name2-(2,3,3-trimethylindol-1-ium-1-yl)ethyl formate
PubChem CID58471153
Molecular FormulaC14H18NO2+
Molecular Weight232.30 g/mol
Exact Mass232.13
IUPAC Name2-(2,3,3-trimethylindol-1-ium-1-yl)ethyl formate
SMILESCC1=[N+](CCOC=O)c2ccccc2C1(C)C
InChIInChI=1S/C14H18NO2/c1-11-14(2,3)12-6-4-5-7-13(12)15(11)8-9-17-10-16/h4-7,10H,8-9H2,1-3H3/q+1
InChIKeyQNRNTOAFOCZQPK-UHFFFAOYSA-N
XLogP2.26
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3-trimethylindol-1-ium-1-yl)ethyl formate?
The IUPAC name of 2-(2,3,3-trimethylindol-1-ium-1-yl)ethyl formate (CID 58471153) is 2-(2,3,3-trimethylindol-1-ium-1-yl)ethyl formate.
What is the SMILES notation for 2-(2,3,3-trimethylindol-1-ium-1-yl)ethyl formate?
The canonical SMILES for 2-(2,3,3-trimethylindol-1-ium-1-yl)ethyl formate is CC1=[N+](CCOC=O)c2ccccc2C1(C)C.
What is the InChIKey of 2-(2,3,3-trimethylindol-1-ium-1-yl)ethyl formate?
The InChIKey is QNRNTOAFOCZQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NO2/c1-11-14(2,3)12-6-4-5-7-13(12)15(11)8-9-17-10-16/h4-7,10H,8-9H2,1-3H3/q+1.
What are the key properties of 2-(2,3,3-trimethylindol-1-ium-1-yl)ethyl formate?
2-(2,3,3-trimethylindol-1-ium-1-yl)ethyl formate has a molecular weight of 232.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3-trimethylindol-1-ium-1-yl)ethyl formate is sourced from PubChem (CID 58471153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).