6-ethoxy-1H-indole

• ChemBase ID: 69112
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: [nH]1ccc2ccc(cc12)OCC
• Canonical SMILES: CCOc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C10H11NO/c1-2-12-9-4-3-8-5-6-11-10(8)7-9/h3-7,11H,2H2,1H3
• InChIKey: RPMWEGXHQSEPPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-1H-indole
• IUPAC Traditional name: 6-ethoxy indole
• Synonyms: 6-Ethoxy-1H-indole

Database IDs

• CAS Number: 37865-86-4
• MDL Number: MFCD00051498
• PubChem SID: 162034841
• PubChem CID: 526769

CALCULATED PROPERTIES

• Acid pKa: 16.348259
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2711444
• LogD (pH = 7.4): 2.2711444
• Log P: 2.2711444
• Molar Refractivity: 48.3563 cm^3
• Polarizability: 19.945496 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%