3-chloro-1-[(2Z)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]butan-2-one

• ChemBase ID: 252456
• Molecular Formular: C15H18ClNO
• Molecular Mass: 263.76252
• Monoisotopic Mass: 263.10769188
• SMILES: C\1(=C/C(=O)C(Cl)C)/N(c2c(C1(C)C)cccc2)C
• Canonical SMILES: O=C(C(Cl)C)/C=C/1\N(C)c2c(C1(C)C)cccc2
• InChI: InChI=1S/C15H18ClNO/c1-10(16)13(18)9-14-15(2,3)11-7-5-6-8-12(11)17(14)4/h5-10H,1-4H3/b14-9-
• InChIKey: KUGWBNVGENNEAT-ZROIWOOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-[(2Z)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]butan-2-one
• IUPAC Traditional name: 3-chloro-1-[(2Z)-1,3,3-trimethylindol-2-ylidene]butan-2-one
• Synonyms: (1Z)-3-chloro-1-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)butan-2-one

Database IDs

• MDL Number: MFCD08444329
• PubChem SID: 164308366
• PubChem CID: 16227226

CALCULATED PROPERTIES

• Acid pKa: 17.274982
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9462266
• LogD (pH = 7.4): 3.9462297
• Log P: 3.9462297
• Molar Refractivity: 77.5424 cm^3
• Polarizability: 28.953577 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.004

Product Information

• Purity: 95%