5-propoxy-1H-indole

• ChemBase ID: 238299
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: c12c([nH]cc1)ccc(c2)OCCC
• Canonical SMILES: CCCOc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C11H13NO/c1-2-7-13-10-3-4-11-9(8-10)5-6-12-11/h3-6,8,12H,2,7H2,1H3
• InChIKey: ZDJYYIGOESXISA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propoxy-1H-indole
• IUPAC Traditional name: 5-propoxy-1H-indole
• Synonyms: 5-propoxy-1H-indole

Database IDs

• MDL Number: MFCD20662216
• PubChem SID: 164294209
• PubChem CID: 10773594

CALCULATED PROPERTIES

• Acid pKa: 16.759167
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7936668
• LogD (pH = 7.4): 2.7936668
• Log P: 2.7936668
• Molar Refractivity: 52.8803 cm^3
• Polarizability: 21.792871 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.211

Product Information

• Purity: 95%