1-(2,2-diethoxyethyl)-1H-indole

• ChemBase ID: 271493
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: n1(ccc2c1cccc2)CC(OCC)OCC
• Canonical SMILES: CCOC(Cn1ccc2c1cccc2)OCC
• InChI: InChI=1S/C14H19NO2/c1-3-16-14(17-4-2)11-15-10-9-12-7-5-6-8-13(12)15/h5-10,14H,3-4,11H2,1-2H3
• InChIKey: YUEGZKLHHPSXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-diethoxyethyl)-1H-indole
• IUPAC Traditional name: 1-(2,2-diethoxyethyl)indole
• Synonyms: 1-(2,2-diethoxyethyl)-1H-indole

Database IDs

• MDL Number: MFCD12974544
• PubChem SID: 164327403
• PubChem CID: 22013069

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.241227
• LogD (pH = 7.4): 3.241227
• Log P: 3.241227
• Molar Refractivity: 68.363 cm^3
• Polarizability: 27.910791 Å^3
• Polar Surface Area: 23.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.977

Product Information

• Purity: 95%