5-chloro-1H-indol-3-yl acetate

• ChemBase ID: 274258
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: c1(c2c([nH]c1)ccc(c2)Cl)OC(=O)C
• Canonical SMILES: CC(=O)Oc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C10H8ClNO2/c1-6(13)14-10-5-12-9-3-2-7(11)4-8(9)10/h2-5,12H,1H3
• InChIKey: IFSSBGDLKMSHCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-indol-3-yl acetate
• IUPAC Traditional name: 5-chloro-1H-indol-3-yl acetate
• Synonyms: 5-chloro-1H-indol-3-yl acetate; 3-ACETYLOXY-5-CHLOROINDOLE

Database IDs

• CAS Number: 114306-00-2
• MDL Number: MFCD03840871
• PubChem SID: 164330168
• PubChem CID: 17811735

CALCULATED PROPERTIES

• Acid pKa: 14.77577
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2833135
• LogD (pH = 7.4): 2.2833135
• Log P: 2.2833135
• Molar Refractivity: 53.0817 cm^3
• Polarizability: 21.82543 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.441

Product Information

• Purity: 95%; 98%