5-bromo-4-chloro-1H-indol-3-yl nonanoate

• ChemBase ID: 154099
• Molecular Formular: C17H21BrClNO2
• Molecular Mass: 386.71114
• Monoisotopic Mass: 385.0444186
• SMILES: CCCCCCCCC(=O)Oc1c[nH]c2c1c(c(cc2)Br)Cl
• Canonical SMILES: CCCCCCCCC(=O)Oc1c[nH]c2c1c(Cl)c(Br)cc2
• InChI: InChI=1S/C17H21BrClNO2/c1-2-3-4-5-6-7-8-15(21)22-14-11-20-13-10-9-12(18)17(19)16(13)14/h9-11,20H,2-8H2,1H3
• InChIKey: WLSCZNTXZOTUFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-1H-indol-3-yl nonanoate
• IUPAC Traditional name: 5-bromo-4-chloro-1H-indol-3-yl nonanoate
• Synonyms: 5-Bromo-4-chloro-3-indolyl nonanoate

Database IDs

• CAS Number: 133950-77-3
• MDL Number: MFCD02683900
• PubChem SID: 162248238
• PubChem CID: 14821433

CALCULATED PROPERTIES

• Acid pKa: 14.604549
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.420014
• LogD (pH = 7.4): 6.420014
• Log P: 6.420014
• Molar Refractivity: 92.9374 cm^3
• Polarizability: 37.46873 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C17H21BrClNO2

DETAILS

Sigma Aldrich - 53657

Application
suitable as substrate for lipase