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

• ChemBase ID: 229290
• Molecular Formular: C14H16ClNO
• Molecular Mass: 249.73594
• Monoisotopic Mass: 249.09204182
• SMILES: C\1(=C/C(=O)CCl)/N(c2c(C1(C)C)cccc2)C
• Canonical SMILES: ClCC(=O)/C=C/1\N(C)c2c(C1(C)C)cccc2
• InChI: InChI=1S/C14H16ClNO/c1-14(2)11-6-4-5-7-12(11)16(3)13(14)8-10(17)9-15/h4-8H,9H2,1-3H3/b13-8-
• InChIKey: BRXMHAHJRYVVSM-JYRVWZFOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92297-75-1
• MDL Number: MFCD02692138
• PubChem SID: 164285200
• PubChem CID: 2307467

CALCULATED PROPERTIES

• Acid pKa: 16.848747
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3774621
• LogD (pH = 7.4): 3.3774652
• Log P: 3.3774655
• Molar Refractivity: 73.0485 cm^3
• Polarizability: 27.111185 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 92°C
• Hydrophobicity(logP): 3.475

Product Information

• Purity: 95%