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

• ChemBase ID: 4634
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: OC(=O)[C@@H](CCC)c1c2ccccc2[nH]c1
• Canonical SMILES: CCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C13H15NO2/c1-2-5-10(13(15)16)11-8-14-12-7-4-3-6-9(11)12/h3-4,6-8,10,14H,2,5H2,1H3,(H,15,16)/t10-/m0/s1
• InChIKey: QRCBLBWFQJDFJQ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160968066; 99443452
• PubChem CID: 24768551

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.774806
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3424478
• LogD (pH = 7.4): 0.5666787
• Log P: 3.1418798
• Molar Refractivity: 62.2286 cm^3
• Polarizability: 25.25732 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.99
• LOG S: -2.76
• Solubility (Water): 3.81e-01 g/l

DETAILS

DrugBank - DB06981

Drug information: experimental