5-ethyl-1,3-dimethyl-1H-indole-2-carboxylic acid

• ChemBase ID: 34210
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1(ccc2c(c1)c(c(n2C)C(=O)O)C)CC
• Canonical SMILES: CCc1ccc2c(c1)c(C)c(n2C)C(=O)O
• InChI: InChI=1S/C13H15NO2/c1-4-9-5-6-11-10(7-9)8(2)12(13(15)16)14(11)3/h5-7H,4H2,1-3H3,(H,15,16)
• InChIKey: HYTAYHVZIPWDQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1,3-dimethyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-ethyl-1,3-dimethylindole-2-carboxylic acid
• Synonyms: 5-Ethyl-1,3-dimethyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 928707-70-4
• MDL Number: MFCD09454901
• PubChem SID: 160997517
• PubChem CID: 16645904

CALCULATED PROPERTIES

• Acid pKa: 3.2374325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1026226
• LogD (pH = 7.4): -0.09394113
• Log P: 3.3446794
• Molar Refractivity: 63.8583 cm^3
• Polarizability: 25.001402 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false