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

• ChemBase ID: 86028
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: n1(cc(c2c1cccc2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1cc(c2c1cccc2)C
• InChI: InChI=1S/C12H13NO2/c1-9-8-13(7-6-12(14)15)11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,14,15)
• InChIKey: YJMBLVFDTDJZFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57662-47-2
• MDL Number: MFCD00052088
• PubChem SID: 162073144
• PubChem CID: 713878

CALCULATED PROPERTIES

• Acid pKa: 4.8834777
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8140534
• LogD (pH = 7.4): 0.046490453
• Log P: 2.5241013
• Molar Refractivity: 57.8664 cm^3
• Polarizability: 23.334658 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant