3-ethenyl-1-hexylindole

C16H21N — CID 141093384

IUPAC3-ethenyl-1-hexylindole
SMILESC=Cc1cn(CCCCCC)c2ccccc12
InChIInChI=1S/C16H21N/c1-3-5-6-9-12-17-13-14(4-2)15-10-7-8-11-16(15)17/h4,7-8,10-11,13H,2-3,5-6,9,12H2,1H3
InChIKeyLYSIFIHFXVEIKR-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.86
Rot. Bonds6

About 3-ethenyl-1-hexylindole

3-ethenyl-1-hexylindole (PubChem CID 141093384) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-ethenyl-1-hexylindole.

Molecular Properties

Compound Name3-ethenyl-1-hexylindole
PubChem CID141093384
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name3-ethenyl-1-hexylindole
SMILESC=Cc1cn(CCCCCC)c2ccccc12
InChIInChI=1S/C16H21N/c1-3-5-6-9-12-17-13-14(4-2)15-10-7-8-11-16(15)17/h4,7-8,10-11,13H,2-3,5-6,9,12H2,1H3
InChIKeyLYSIFIHFXVEIKR-UHFFFAOYSA-N
XLogP4.86
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethenyl-1-hexylindole 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 3-ethenyl-1-hexylindole?
The IUPAC name of 3-ethenyl-1-hexylindole (CID 141093384) is 3-ethenyl-1-hexylindole.
What is the SMILES notation for 3-ethenyl-1-hexylindole?
The canonical SMILES for 3-ethenyl-1-hexylindole is C=Cc1cn(CCCCCC)c2ccccc12.
What is the InChIKey of 3-ethenyl-1-hexylindole?
The InChIKey is LYSIFIHFXVEIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-3-5-6-9-12-17-13-14(4-2)15-10-7-8-11-16(15)17/h4,7-8,10-11,13H,2-3,5-6,9,12H2,1H3.
What are the key properties of 3-ethenyl-1-hexylindole?
3-ethenyl-1-hexylindole has a molecular weight of 227.35 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1-hexylindole is sourced from PubChem (CID 141093384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).