(2S)-2-(1H-indol-3-yl)hexanoic acid

• ChemBase ID: 4633
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: OC(=O)[C@@H](CCCC)c1c2ccccc2[nH]c1
• Canonical SMILES: CCCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C14H17NO2/c1-2-3-6-11(14(16)17)12-9-15-13-8-5-4-7-10(12)13/h4-5,7-9,11,15H,2-3,6H2,1H3,(H,16,17)/t11-/m0/s1
• InChIKey: RCBHCHBXRBYJGU-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(1H-indol-3-yl)hexanoic acid
• IUPAC Traditional name: (2S)-2-(1H-indol-3-yl)hexanoic acid
• Synonyms: (2S)-2-(1H-indol-3-yl)hexanoic acid

Database IDs

• PubChem SID: 160968065; 99443451
• PubChem CID: 24768549

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.8165927
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8218455
• LogD (pH = 7.4): 1.0484917
• Log P: 3.5864484
• Molar Refractivity: 66.8296 cm^3
• Polarizability: 27.10292 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.42
• LOG S: -3.34
• Solubility (Water): 1.06e-01 g/l

DETAILS

DrugBank - DB06980

Drug information: experimental