3-{1,4-dioxaspiro[4.5]dec-7-en-8-yl}-1H-indole

• ChemBase ID: 41229
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: c1(c[nH]c2c1cccc2)C1=CCC2(OCCO2)CC1
• Canonical SMILES: C1COC2(O1)CCC(=CC2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H17NO2/c1-2-4-15-13(3-1)14(11-17-15)12-5-7-16(8-6-12)18-9-10-19-16/h1-5,11,17H,6-10H2
• InChIKey: BOSKLOMTRITQHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1,4-dioxaspiro[4.5]dec-7-en-8-yl}-1H-indole
• IUPAC Traditional name: 3-{1,4-dioxaspiro[4.5]dec-7-en-8-yl}-1H-indole
• Synonyms: 3-(1,4-Dioxaspiro[4.5]dec-7-en-8-yl)-1H-indole; 3-(1,4-Dioxaspiro[4,5]dec-7-en-8-yl)-1H-indole

Database IDs

• CAS Number: 143165-32-6
• MDL Number: MFCD06411611
• PubChem SID: 162045992
• PubChem CID: 2763857

CALCULATED PROPERTIES

• Acid pKa: 16.26849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0010734
• LogD (pH = 7.4): 3.0010734
• Log P: 3.0010734
• Molar Refractivity: 75.0771 cm^3
• Polarizability: 30.049833 Å^3
• Polar Surface Area: 34.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196 °C; 194-196°C

Safety Information

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

Product Information

• Purity: > 95%; >95%