2-pentyl-1H-indole

• ChemBase ID: 74542
• Molecular Formular: C13H17N
• Molecular Mass: 187.28078
• Monoisotopic Mass: 187.13609955
• SMILES: [nH]1c2c(cccc2)cc1CCCCC
• Canonical SMILES: CCCCCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C13H17N/c1-2-3-4-8-12-10-11-7-5-6-9-13(11)14-12/h5-7,9-10,14H,2-4,8H2,1H3
• InChIKey: UBXDOZCGGFBQQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-pentyl-1H-indole
• IUPAC Traditional name: 2-pentyl-1H-indole
• Synonyms: 2-Pentylindole

Database IDs

• MDL Number: MFCD00972743
• PubChem SID: 162039461
• PubChem CID: 2737638

CALCULATED PROPERTIES

• Acid pKa: 16.466444
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.1277976
• LogD (pH = 7.4): 4.1277976
• Log P: 4.1277976
• Molar Refractivity: 60.6212 cm^3
• Polarizability: 24.804392 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true