5-chloro-3-ethyl-2-propyl-1H-indole

• ChemBase ID: 245814
• Molecular Formular: C13H16ClN
• Molecular Mass: 221.72584
• Monoisotopic Mass: 221.0971272
• SMILES: [nH]1c(c(c2c1ccc(c2)Cl)CC)CCC
• Canonical SMILES: CCCc1[nH]c2c(c1CC)cc(cc2)Cl
• InChI: InChI=1S/C13H16ClN/c1-3-5-12-10(4-2)11-8-9(14)6-7-13(11)15-12/h6-8,15H,3-5H2,1-2H3
• InChIKey: MCQYJSDPIUDIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-ethyl-2-propyl-1H-indole
• IUPAC Traditional name: 5-chloro-3-ethyl-2-propyl-1H-indole
• Synonyms: 5-chloro-3-ethyl-2-propyl-1H-indole

Database IDs

• MDL Number: MFCD21219273
• PubChem SID: 164301724
• PubChem CID: 44719090

CALCULATED PROPERTIES

• Acid pKa: 17.198189
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.800695
• LogD (pH = 7.4): 4.800695
• Log P: 4.800695
• Molar Refractivity: 65.8662 cm^3
• Polarizability: 26.481764 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.548

Product Information

• Purity: 95%