2-(3-propanoyl-1H-indol-1-yl)acetic acid

• ChemBase ID: 14924
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c12c(n(cc1C(=O)CC)CC(=O)O)cccc2
• Canonical SMILES: CCC(=O)c1cn(c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C13H13NO3/c1-2-12(15)10-7-14(8-13(16)17)11-6-4-3-5-9(10)11/h3-7H,2,8H2,1H3,(H,16,17)
• InChIKey: IZMLOIAYSUBGRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-propanoyl-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (3-propanoylindol-1-yl)acetic acid
• Synonyms: (3-Propionyl-indol-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD04378457
• PubChem SID: 160978231
• PubChem CID: 955306

CALCULATED PROPERTIES

• Acid pKa: 4.1849613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6989222
• LogD (pH = 7.4): -1.0117819
• Log P: 2.0318506
• Molar Refractivity: 63.1555 cm^3
• Polarizability: 25.303019 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