2-chloro-1-[2-phenyl-1-(prop-2-en-1-yl)-1H-indol-3-yl]ethan-1-one

• ChemBase ID: 279604
• Molecular Formular: C19H16ClNO
• Molecular Mass: 309.78944
• Monoisotopic Mass: 309.09204182
• SMILES: c1(c(n(c2c1cccc2)CC=C)c1ccccc1)C(=O)CCl
• Canonical SMILES: C=CCn1c2ccccc2c(c1c1ccccc1)C(=O)CCl
• InChI: InChI=1S/C19H16ClNO/c1-2-12-21-16-11-7-6-10-15(16)18(17(22)13-20)19(21)14-8-4-3-5-9-14/h2-11H,1,12-13H2
• InChIKey: HAHLXUOYSJLPGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2-phenyl-1-(prop-2-en-1-yl)-1H-indol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2-phenyl-1-(prop-2-en-1-yl)indol-3-yl]ethanone
• Synonyms: 1-(1-allyl-2-phenyl-1H-indol-3-yl)-2-chloroethanone

Database IDs

• MDL Number: MFCD08444608
• PubChem SID: 164335514
• PubChem CID: 16228083

CALCULATED PROPERTIES

• Acid pKa: 14.815148
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6891513
• LogD (pH = 7.4): 4.6891513
• Log P: 4.6891513
• Molar Refractivity: 91.3736 cm^3
• Polarizability: 37.41948 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.205

Product Information

• Purity: 95%