ethyl 1-(benzenesulfonyl)-3-bromo-5-chloro-1H-indole-2-carboxylate

• ChemBase ID: 118867
• Molecular Formular: C17H13BrClNO4S
• Molecular Mass: 442.71142
• Monoisotopic Mass: 440.94371858
• SMILES: n1(c(c(c2c1ccc(c2)Cl)Br)C(=O)OCC)S(=O)(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)c1c(Br)c2c(n1S(=O)(=O)c1ccccc1)ccc(c2)Cl
• InChI: InChI=1S/C17H13BrClNO4S/c1-2-24-17(21)16-15(18)13-10-11(19)8-9-14(13)20(16)25(22,23)12-6-4-3-5-7-12/h3-10H,2H2,1H3
• InChIKey: OZUBJCFNUDKFSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(benzenesulfonyl)-3-bromo-5-chloro-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 1-(benzenesulfonyl)-3-bromo-5-chloroindole-2-carboxylate
• Synonyms: ethyl 3-bromo-5-chloro-1-(phenylsulfonyl)-1H-indole-2-carboxylate

Database IDs

• CAS Number: 881924-59-0
• MDL Number: MFCD14584970
• PubChem SID: 162103164
• PubChem CID: 45505687

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.654465
• LogD (pH = 7.4): 4.654465
• Log P: 4.654465
• Molar Refractivity: 99.2438 cm^3
• Polarizability: 40.22697 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.702

Product Information

• Purity: 95+%