4-(oxiran-2-ylmethoxy)-1H-indole

• ChemBase ID: 238217
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: O1C(C1)COc1c2c([nH]cc2)ccc1
• Canonical SMILES: c1cc(OCC2CO2)c2c(c1)[nH]cc2
• InChI: InChI=1S/C11H11NO2/c1-2-10-9(4-5-12-10)11(3-1)14-7-8-6-13-8/h1-5,8,12H,6-7H2
• InChIKey: CTWQPSSVUYPWOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxiran-2-ylmethoxy)-1H-indole
• IUPAC Traditional name: 4-(oxiran-2-ylmethoxy)-1H-indole
• Synonyms: 4-(oxiran-2-ylmethoxy)-1H-indole

Database IDs

• MDL Number: MFCD09834410
• PubChem SID: 164294127
• PubChem CID: 605015

CALCULATED PROPERTIES

• Acid pKa: 16.644756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7556032
• LogD (pH = 7.4): 1.7556032
• Log P: 1.7556032
• Molar Refractivity: 52.3524 cm^3
• Polarizability: 21.705242 Å^3
• Polar Surface Area: 37.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 1.72

Product Information

• Purity: 95%