5-ethoxy-1H-indole

• ChemBase ID: 66511
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: [nH]1ccc2cc(ccc12)OCC
• Canonical SMILES: CCOc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C10H11NO/c1-2-12-9-3-4-10-8(7-9)5-6-11-10/h3-7,11H,2H2,1H3
• InChIKey: IEKPDICCMASELW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-1H-indole
• IUPAC Traditional name: 5-ethoxy-1H-indole
• Synonyms: 5-Ethoxyindole; 5-Ethoxy-1H-indole

Database IDs

• CAS Number: 10501-17-4
• MDL Number: MFCD07364533
• PubChem SID: 162032249
• PubChem CID: 4777667

CALCULATED PROPERTIES

• Acid pKa: 16.759758
• 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: 19.945848 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%