2-chloro-N-(1,3,3-trimethyl-2-methylidene-2,3-dihydro-1H-indol-5-yl)acetamide

• ChemBase ID: 164076
• Molecular Formular: C14H17ClN2O
• Molecular Mass: 264.75058
• Monoisotopic Mass: 264.10294085
• SMILES: c1(ccc2c(c1)C(C(=C)N2C)(C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc2c(c1)C(C)(C)C(=C)N2C
• InChI: InChI=1S/C14H17ClN2O/c1-9-14(2,3)11-7-10(16-13(18)8-15)5-6-12(11)17(9)4/h5-7H,1,8H2,2-4H3,(H,16,18)
• InChIKey: LQAYFOAWQOGESO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1,3,3-trimethyl-2-methylidene-2,3-dihydro-1H-indol-5-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(1,3,3-trimethyl-2-methylideneindol-5-yl)acetamide
• Synonyms: 2-Chloro-N-(2,3-dihydro-1,3,3-trimethyl-2-methylene-1H-indol-5-yl)acetamide; 5-Chloroacetamido-2-methylene-1,3,3-trimethylindoline

Database IDs

• CAS Number: 51980-53-1
• PubChem SID: 162258211
• PubChem CID: 14745342

CALCULATED PROPERTIES

• Acid pKa: 14.535801
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8593218
• LogD (pH = 7.4): 2.8594108
• Log P: 2.859412
• Molar Refractivity: 77.0448 cm^3
• Polarizability: 28.237217 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Ethanol; Methanol
• Apperance: Purple Solid
• Melting Point: 108-114°C (dec.)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere