6-(pentyloxy)-1H-indole-2-carboxylic acid

• ChemBase ID: 253304
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: c1([nH]c2c(c1)ccc(c2)OCCCCC)C(=O)O
• Canonical SMILES: CCCCCOc1ccc2c(c1)[nH]c(c2)C(=O)O
• InChI: InChI=1S/C14H17NO3/c1-2-3-4-7-18-11-6-5-10-8-13(14(16)17)15-12(10)9-11/h5-6,8-9,15H,2-4,7H2,1H3,(H,16,17)
• InChIKey: QPNSGTAFBVDGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pentyloxy)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 6-(pentyloxy)-1H-indole-2-carboxylic acid
• Synonyms: 6-(pentyloxy)-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD02664539
• PubChem SID: 164309214
• PubChem CID: 4596996

CALCULATED PROPERTIES

• Acid pKa: 3.6007931
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3657957
• LogD (pH = 7.4): -0.0823716
• Log P: 3.2603881
• Molar Refractivity: 69.216 cm^3
• Polarizability: 27.746264 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 4.251

Product Information

• Purity: 95%