1-ethyl-1H-indole-5-carboxylic acid

• ChemBase ID: 57258
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(ccc2c(c1)ccn2CC)C(=O)O
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C11H11NO2/c1-2-12-6-5-8-7-9(11(13)14)3-4-10(8)12/h3-7H,2H2,1H3,(H,13,14)
• InChIKey: CJGIYGDTQFKWED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 1-ethylindole-5-carboxylic acid
• Synonyms: 1-Ethyl-1H-indole-5-carboxylic acid

Database IDs

• CAS Number: 263021-42-7
• MDL Number: MFCD12198093
• PubChem SID: 162062021
• PubChem CID: 20289445

CALCULATED PROPERTIES

• Acid pKa: 3.978014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44499585
• LogD (pH = 7.4): -1.0217559
• Log P: 2.3100748
• Molar Refractivity: 54.046 cm^3
• Polarizability: 21.461552 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