6-(1H-indol-3-yl)hexanoic acid

• ChemBase ID: 245713
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: [nH]1cc(c2c1cccc2)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H17NO2/c16-14(17)9-3-1-2-6-11-10-15-13-8-5-4-7-12(11)13/h4-5,7-8,10,15H,1-3,6,9H2,(H,16,17)
• InChIKey: MDAWQYLSKUSBQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-indol-3-yl)hexanoic acid
• IUPAC Traditional name: 6-(1H-indol-3-yl)hexanoic acid
• Synonyms: 6-(1H-indol-3-yl)hexanoic acid

Database IDs

• CAS Number: 25177-65-5
• MDL Number: MFCD00661577
• PubChem SID: 164301623
• PubChem CID: 4672789

CALCULATED PROPERTIES

• Acid pKa: 4.8441715
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.746107
• LogD (pH = 7.4): 0.97485244
• Log P: 3.4880307
• Molar Refractivity: 66.8561 cm^3
• Polarizability: 27.025684 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.33

Product Information

• Purity: 95%