2-(1H-indol-3-yl)-4-oxopentanoic acid

• ChemBase ID: 182611
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(c[nH]c2c1cccc2)C(C(=O)O)CC(=O)C
• Canonical SMILES: CC(=O)CC(c1c[nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C13H13NO3/c1-8(15)6-10(13(16)17)11-7-14-12-5-3-2-4-9(11)12/h2-5,7,10,14H,6H2,1H3,(H,16,17)
• InChIKey: BKIUZZPRRUFEPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-4-oxopentanoic acid
• IUPAC Traditional name: 2-(1H-indol-3-yl)-4-oxopentanoic acid

Database IDs

• PubChem SID: 164238521
• PubChem CID: 3468991

CALCULATED PROPERTIES

• Acid pKa: 4.463275
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6331845
• LogD (pH = 7.4): -1.1317428
• Log P: 1.7066948
• Molar Refractivity: 62.8441 cm^3
• Polarizability: 25.313532 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds