3-{1,4-dioxaspiro[4.5]dec-7-en-8-yl}-5-methoxy-1H-indole

• ChemBase ID: 41739
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)C1=CCC2(OCCO2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C1=CCC2(CC1)OCCO2
• InChI: InChI=1S/C17H19NO3/c1-19-13-2-3-16-14(10-13)15(11-18-16)12-4-6-17(7-5-12)20-8-9-21-17/h2-4,10-11,18H,5-9H2,1H3
• InChIKey: QYGVLTKSAUBNID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 185383-63-5
• MDL Number: MFCD06200976
• PubChem SID: 162046502
• PubChem CID: 2764086

CALCULATED PROPERTIES

• Acid pKa: 16.522858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8434021
• LogD (pH = 7.4): 2.8434021
• Log P: 2.8434021
• Molar Refractivity: 81.5403 cm^3
• Polarizability: 32.544212 Å^3
• Polar Surface Area: 43.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165 °C; 163-165°C

Safety Information

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

Product Information

• Purity: > 95%; >95%