1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1H-indole-3-carbaldehyde

• ChemBase ID: 41696
• Molecular Formular: C13H9ClN2OS
• Molecular Mass: 276.74136
• Monoisotopic Mass: 276.0124116
• SMILES: n1(cc(c2c1cccc2)C=O)Cc1sc(nc1)Cl
• Canonical SMILES: O=Cc1cn(c2c1cccc2)Cc1cnc(s1)Cl
• InChI: InChI=1S/C13H9ClN2OS/c14-13-15-5-10(18-13)7-16-6-9(8-17)11-3-1-2-4-12(11)16/h1-6,8H,7H2
• InChIKey: ZBXXBNWXTDBIIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]indole-3-carbaldehyde
• Synonyms: 1-[(2-Chloro-1,3-thiazol-5-yl)methyl]-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD03425786
• PubChem SID: 162046459
• PubChem CID: 2764071

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4378934
• LogD (pH = 7.4): 3.4379058
• Log P: 3.4379058
• Molar Refractivity: 73.2562 cm^3
• Polarizability: 28.543299 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 140 - 142 °C; 140-142°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%