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

• ChemBase ID: 16883
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c12c(c(c(n1CC)C)C)cc(cc2)C(=O)O
• Canonical SMILES: CCn1c(C)c(c2c1ccc(c2)C(=O)O)C
• InChI: InChI=1S/C13H15NO2/c1-4-14-9(3)8(2)11-7-10(13(15)16)5-6-12(11)14/h5-7H,4H2,1-3H3,(H,15,16)
• InChIKey: JBWZIRYKBWGONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02090858
• PubChem SID: 160980190
• PubChem CID: 608826

CALCULATED PROPERTIES

• Acid pKa: 3.9743423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4889271
• LogD (pH = 7.4): -0.15054372
• Log P: 3.0230575
• Molar Refractivity: 64.2369 cm^3
• Polarizability: 24.990923 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