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

• ChemBase ID: 245593
• Molecular Formular: C13H17N
• Molecular Mass: 187.28078
• Monoisotopic Mass: 187.13609955
• SMILES: [nH]1c(c(c2c1cccc2)CC)CCC
• Canonical SMILES: CCCc1[nH]c2c(c1CC)cccc2
• InChI: InChI=1S/C13H17N/c1-3-7-12-10(4-2)11-8-5-6-9-13(11)14-12/h5-6,8-9,14H,3-4,7H2,1-2H3
• InChIKey: ZBCKFPVSLNTUKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21188793
• PubChem SID: 164301503
• PubChem CID: 65335384

CALCULATED PROPERTIES

• Acid pKa: 17.313147
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.19665
• LogD (pH = 7.4): 4.19665
• Log P: 4.19665
• Molar Refractivity: 61.0614 cm^3
• Polarizability: 24.719448 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 4.667

Product Information

• Purity: 95%