3-(3-acetyl-1H-indol-1-yl)propanoic acid

• ChemBase ID: 31014
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(cn(c2c1cccc2)CCC(=O)O)C(=O)C
• Canonical SMILES: OC(=O)CCn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C13H13NO3/c1-9(15)11-8-14(7-6-13(16)17)12-5-3-2-4-10(11)12/h2-5,8H,6-7H2,1H3,(H,16,17)
• InChIKey: DWVWXXMZRUKODS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-acetyl-1H-indol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(3-acetylindol-1-yl)propanoic acid
• Synonyms: 3-(3-acetyl-1H-indol-1-yl)propanoic acid; 3-(3-Acetyl-indol-1-yl)-propionic acid

Database IDs

• MDL Number: MFCD07394058
• PubChem SID: 160994321
• PubChem CID: 6490661

CALCULATED PROPERTIES

• Acid pKa: 4.4485526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.481363
• LogD (pH = 7.4): -1.2817796
• Log P: 1.5683274
• Molar Refractivity: 63.228 cm^3
• Polarizability: 25.303581 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds