2-chloro-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one

• ChemBase ID: 251978
• Molecular Formular: C14H13ClN2OS
• Molecular Mass: 292.78382
• Monoisotopic Mass: 292.04371173
• SMILES: N1(c2c(cc(c3nc(sc3)C)cc2)CC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCc2c1ccc(c2)c1csc(n1)C
• InChI: InChI=1S/C14H13ClN2OS/c1-9-16-12(8-19-9)10-2-3-13-11(6-10)4-5-17(13)14(18)7-15/h2-3,6,8H,4-5,7H2,1H3
• InChIKey: HCYKAKLBUXPOIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-5-(2-methyl-1,3-thiazol-4-yl)indoline

Database IDs

• MDL Number: MFCD09389741
• PubChem SID: 164307888
• PubChem CID: 17570945

CALCULATED PROPERTIES

• Acid pKa: 16.780308
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4667163
• LogD (pH = 7.4): 2.467182
• Log P: 2.467188
• Molar Refractivity: 76.513 cm^3
• Polarizability: 30.458422 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.013

Product Information

• Purity: 95%