ethyl 6-bromo-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate

• ChemBase ID: 54776
• Molecular Formular: C19H18BrNO3S
• Molecular Mass: 420.32012
• Monoisotopic Mass: 419.01907644
• SMILES: c1(c(n(c2c1cc(c(c2)Br)O)C)CSc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c2cc(O)c(cc2n(c1CSc1ccccc1)C)Br
• InChI: InChI=1S/C19H18BrNO3S/c1-3-24-19(23)18-13-9-17(22)14(20)10-15(13)21(2)16(18)11-25-12-7-5-4-6-8-12/h4-10,22H,3,11H2,1-2H3
• InChIKey: DAFNNZWQTJQQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromo-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate
• IUPAC Traditional name: ethyl 6-bromo-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]indole-3-carboxylate
• Synonyms: Ethyl 6-bromo-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate

Database IDs

• CAS Number: 131707-24-9
• MDL Number: MFCD00378136
• PubChem SID: 162059539
• PubChem CID: 1252264

CALCULATED PROPERTIES

• Acid pKa: 7.6219683
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1309185
• LogD (pH = 7.4): 4.9319696
• Log P: 5.134162
• Molar Refractivity: 105.871 cm^3
• Polarizability: 41.345036 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false