3-ethyl-5-methoxy-1H-indole

• ChemBase ID: 246382
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CC
• Canonical SMILES: CCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C11H13NO/c1-3-8-7-12-11-5-4-9(13-2)6-10(8)11/h4-7,12H,3H2,1-2H3
• InChIKey: WBXDOYUGTWZQBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-methoxy-1H-indole
• IUPAC Traditional name: 3-ethyl-5-methoxy-1H-indole
• Synonyms: 3-ethyl-5-methoxy-1H-indole

Database IDs

• MDL Number: MFCD20662223
• PubChem SID: 164302292
• PubChem CID: 12474015

CALCULATED PROPERTIES

• Acid pKa: 17.63295
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8723266
• LogD (pH = 7.4): 2.8723266
• Log P: 2.8723266
• Molar Refractivity: 53.2499 cm^3
• Polarizability: 21.710072 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.181

Product Information

• Purity: 95%