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

• ChemBase ID: 41508
• Molecular Formular: C16H16BrNO2
• Molecular Mass: 334.20774
• Monoisotopic Mass: 333.03644076
• SMILES: c1(c2c([nH]c1)ccc(c2)Br)C1=CCC2(OCCO2)CC1
• Canonical SMILES: Brc1ccc2c(c1)c(c[nH]2)C1=CCC2(CC1)OCCO2
• InChI: InChI=1S/C16H16BrNO2/c17-12-1-2-15-13(9-12)14(10-18-15)11-3-5-16(6-4-11)19-7-8-20-16/h1-3,9-10,18H,4-8H2
• InChIKey: ZGKVTJQGVWHCDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06411613
• PubChem SID: 162046271
• PubChem CID: 2763989

CALCULATED PROPERTIES

• Acid pKa: 16.182663
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7698262
• LogD (pH = 7.4): 3.7698262
• Log P: 3.7698262
• Molar Refractivity: 82.6999 cm^3
• Polarizability: 32.707127 Å^3
• Polar Surface Area: 34.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181 °C; 179-181°C

Safety Information

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

Product Information

• Purity: > 95%; >95%