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

• ChemBase ID: 59708
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: n1(c2c(cc1)c(ccc2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1ccc2c1cccc2C
• InChI: InChI=1S/C12H13NO2/c1-9-3-2-4-11-10(9)5-7-13(11)8-6-12(14)15/h2-5,7H,6,8H2,1H3,(H,14,15)
• InChIKey: PASGHKFXXDYQMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11212266
• PubChem SID: 162064471
• PubChem CID: 43163535

CALCULATED PROPERTIES

• Acid pKa: 4.8790107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8104582
• LogD (pH = 7.4): 0.04243405
• Log P: 2.5241013
• Molar Refractivity: 57.8664 cm^3
• Polarizability: 23.334328 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false