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

• ChemBase ID: 155413
• Molecular Formular: C16H19BrClNO2
• Molecular Mass: 372.68456
• Monoisotopic Mass: 371.02876853
• SMILES: CCCCCCCC(=O)Oc1c[nH]c2c1c(c(cc2)Br)Cl
• Canonical SMILES: CCCCCCCC(=O)Oc1c[nH]c2c1c(Cl)c(Br)cc2
• InChI: InChI=1S/C16H19BrClNO2/c1-2-3-4-5-6-7-14(20)21-13-10-19-12-9-8-11(17)16(18)15(12)13/h8-10,19H,2-7H2,1H3
• InChIKey: QTWMXGHFXBQNEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 129541-42-0
• MDL Number: MFCD00083263
• PubChem SID: 162249551; 24892131
• PubChem CID: 3649549

CALCULATED PROPERTIES

• Acid pKa: 14.604549
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.9754453
• LogD (pH = 7.4): 5.9754453
• Log P: 5.9754453
• Molar Refractivity: 88.3364 cm^3
• Polarizability: 35.63894 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C16H19BrClNO2