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

• ChemBase ID: 15222
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c12c(cn(c1cccc2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cn(c2c1cccc2)C
• InChI: InChI=1S/C12H13NO2/c1-13-8-9(6-7-12(14)15)10-4-2-3-5-11(10)13/h2-5,8H,6-7H2,1H3,(H,14,15)
• InChIKey: VVKVBQDZJLGAFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 3-(1-methylindol-3-yl)propanoic acid
• Synonyms: 3-(1-Methyl-1H-indol-3-yl)-propionic acid; 3-(1-methyl-1H-indol-3-yl)propanoic acid

Database IDs

• CAS Number: 7479-20-1
• MDL Number: MFCD01548325
• PubChem SID: 160978529
• PubChem CID: 344600

CALCULATED PROPERTIES

• Acid pKa: 4.8451443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6368725
• LogD (pH = 7.4): -0.13430059
• Log P: 2.3780007
• Molar Refractivity: 57.9498 cm^3
• Polarizability: 23.330513 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.359

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%