5-chloro-1-[(2E)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]pentan-2-one

• ChemBase ID: 231596
• Molecular Formular: C16H20ClNO
• Molecular Mass: 277.7891
• Monoisotopic Mass: 277.12334195
• SMILES: C\1(=C\C(=O)CCCCl)/N(c2c(C1(C)C)cccc2)C
• Canonical SMILES: ClCCCC(=O)/C=C\1/N(C)c2c(C1(C)C)cccc2
• InChI: InChI=1S/C16H20ClNO/c1-16(2)13-8-4-5-9-14(13)18(3)15(16)11-12(19)7-6-10-17/h4-5,8-9,11H,6-7,10H2,1-3H3/b15-11+
• InChIKey: SPLHNCGCEHSEET-RVDMUPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-[(2E)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]pentan-2-one
• IUPAC Traditional name: 5-chloro-1-[(2E)-1,3,3-trimethylindol-2-ylidene]pentan-2-one
• Synonyms: 5-Chloro-1-(1,3,3-trimethyl-1,3-dihydro-indol-2-ylidene)-pentan-2-one

Database IDs

• MDL Number: MFCD06654927
• PubChem SID: 164287506
• PubChem CID: 7062916

CALCULATED PROPERTIES

• Acid pKa: 19.430592
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9031355
• LogD (pH = 7.4): 3.9031394
• Log P: 3.9031394
• Molar Refractivity: 82.5029 cm^3
• Polarizability: 30.792133 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.283

Product Information

• Purity: 95%