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

• ChemBase ID: 18765
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: n1(c(c(c2c1cccc2)C(=O)CC)C)CC(=O)O
• Canonical SMILES: CCC(=O)c1c(C)n(c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C14H15NO3/c1-3-12(16)14-9(2)15(8-13(17)18)11-7-5-4-6-10(11)14/h4-7H,3,8H2,1-2H3,(H,17,18)
• InChIKey: SBCYFNRAOWOQQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08146615
• PubChem SID: 160982072
• PubChem CID: 6504246

CALCULATED PROPERTIES

• Acid pKa: 4.2595634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96892715
• LogD (pH = 7.4): -0.76064676
• Log P: 2.231412
• Molar Refractivity: 68.3052 cm^3
• Polarizability: 27.06598 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