1-pentyl-1H-indole

• ChemBase ID: 176343
• Molecular Formular: C13H17N
• Molecular Mass: 187.28078
• Monoisotopic Mass: 187.13609955
• SMILES: c1ccc2c(c1)ccn2CCCCC
• Canonical SMILES: CCCCCn1ccc2c1cccc2
• InChI: InChI=1S/C13H17N/c1-2-3-6-10-14-11-9-12-7-4-5-8-13(12)14/h4-5,7-9,11H,2-3,6,10H2,1H3
• InChIKey: QWLCOOAYMQWDPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-pentyl-1H-indole
• IUPAC Traditional name: 1-pentylindole
• Synonyms: 1-Pentylindole; 1-Pentyl-1H-indole; N-Pentylindole

Database IDs

• CAS Number: 59529-21-4
• PubChem SID: 164232253
• PubChem CID: 3454683

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.064152
• LogD (pH = 7.4): 4.064152
• Log P: 4.064152
• Molar Refractivity: 60.5158 cm^3
• Polarizability: 24.803347 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Diethyl Ether; Hexanes
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - P280200

Indole derivative with anticancer activity.

REFERENCES

• Lavrenov, S. et al.: Bioorgan. Med. Chem. 18, 6905 (2010)