4-(1-methyl-1H-indol-3-yl)butanoic acid

• ChemBase ID: 17186
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c12c(cn(c1cccc2)C)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1cn(c2c1cccc2)C
• InChI: InChI=1S/C13H15NO2/c1-14-9-10(5-4-8-13(15)16)11-6-2-3-7-12(11)14/h2-3,6-7,9H,4-5,8H2,1H3,(H,15,16)
• InChIKey: CELMVOPUIMXHCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-indol-3-yl)butanoic acid
• IUPAC Traditional name: 4-(1-methylindol-3-yl)butanoic acid
• Synonyms: 4-(1-Methyl-1H-indol-3-yl)-butyric acid

Database IDs

• MDL Number: MFCD03659201
• PubChem SID: 160980493
• PubChem CID: 773961

CALCULATED PROPERTIES

• Acid pKa: 4.897564
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.123812
• LogD (pH = 7.4): 0.3577735
• Log P: 2.8225696
• Molar Refractivity: 62.5508 cm^3
• Polarizability: 25.175766 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false