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

• ChemBase ID: 18380
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: n1(c(c(c2c1cccc2)CCC(=O)O)C)CC
• Canonical SMILES: CCn1c(C)c(c2c1cccc2)CCC(=O)O
• InChI: InChI=1S/C14H17NO2/c1-3-15-10(2)11(8-9-14(16)17)12-6-4-5-7-13(12)15/h4-7H,3,8-9H2,1-2H3,(H,16,17)
• InChIKey: DABVYMSYGINCDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08056123
• PubChem SID: 160981687
• PubChem CID: 26188862

CALCULATED PROPERTIES

• Acid pKa: 4.940064
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2692318
• LogD (pH = 7.4): 0.5084427
• Log P: 2.93437
• Molar Refractivity: 67.8481 cm^3
• Polarizability: 26.93958 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false