tert-butyl 3-(2-chloroacetyl)-1H-indole-1-carboxylate

• ChemBase ID: 38302
• Molecular Formular: C15H16ClNO3
• Molecular Mass: 293.74544
• Monoisotopic Mass: 293.08187106
• SMILES: n1(cc(c2ccccc12)C(=O)CCl)C(=O)OC(C)(C)C
• Canonical SMILES: ClCC(=O)c1cn(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H16ClNO3/c1-15(2,3)20-14(19)17-9-11(13(18)8-16)10-6-4-5-7-12(10)17/h4-7,9H,8H2,1-3H3
• InChIKey: CEGLFESSRCCITR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-chloroacetyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-chloroacetyl)indole-1-carboxylate
• Synonyms: 1-Boc-3-Chloroacetylindole

Database IDs

• CAS Number: 916818-18-3
• MDL Number: MFCD11849926
• PubChem SID: 161001609
• PubChem CID: 46737193

CALCULATED PROPERTIES

• Acid pKa: 14.698392
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.160059
• LogD (pH = 7.4): 3.160059
• Log P: 3.160059
• Molar Refractivity: 77.0 cm^3
• Polarizability: 31.046293 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false