1-octylindole

C16H23N — CID 12827273

IUPAC1-octylindole
SMILESCCCCCCCCn1ccc2ccccc21
InChIInChI=1S/C16H23N/c1-2-3-4-5-6-9-13-17-14-12-15-10-7-8-11-16(15)17/h7-8,10-12,14H,2-6,9,13H2,1H3
InChIKeyVOWUHKQBOIRNJT-UHFFFAOYSA-N
MW229.37 g/mol
LogP5.00
Rot. Bonds7

About 1-octylindole

1-octylindole (PubChem CID 12827273) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-octylindole.

Molecular Properties

Compound Name1-octylindole
PubChem CID12827273
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name1-octylindole
SMILESCCCCCCCCn1ccc2ccccc21
InChIInChI=1S/C16H23N/c1-2-3-4-5-6-9-13-17-14-12-15-10-7-8-11-16(15)17/h7-8,10-12,14H,2-6,9,13H2,1H3
InChIKeyVOWUHKQBOIRNJT-UHFFFAOYSA-N
XLogP5.00
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500229.37
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-octylindole?
The IUPAC name of 1-octylindole (CID 12827273) is 1-octylindole.
What is the SMILES notation for 1-octylindole?
The canonical SMILES for 1-octylindole is CCCCCCCCn1ccc2ccccc21.
What is the InChIKey of 1-octylindole?
The InChIKey is VOWUHKQBOIRNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-2-3-4-5-6-9-13-17-14-12-15-10-7-8-11-16(15)17/h7-8,10-12,14H,2-6,9,13H2,1H3.
What are the key properties of 1-octylindole?
1-octylindole has a molecular weight of 229.37 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylindole is sourced from PubChem (CID 12827273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).