3-(2-methyl-1H-indol-1-yl)propanoic acid

• ChemBase ID: 17212
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C12H13NO2/c1-9-8-10-4-2-3-5-11(10)13(9)7-6-12(14)15/h2-5,8H,6-7H2,1H3,(H,14,15)
• InChIKey: OJDOEXJZNZKRBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-indol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2-methylindol-1-yl)propanoic acid
• Synonyms: 3-(2-methyl-1H-indol-1-yl)propanoic acid; 3-(2-Methyl-indol-1-yl)-propionic acid

Database IDs

• CAS Number: 42951-33-7
• MDL Number: MFCD06589832
• PubChem SID: 160980519
• PubChem CID: 3164611

CALCULATED PROPERTIES

• Acid pKa: 4.859715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4809868
• LogD (pH = 7.4): -0.2889065
• Log P: 2.2102413
• Molar Refractivity: 57.9749 cm^3
• Polarizability: 23.332895 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.554

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%