4-chloro-3-iodo-1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 67937
• Molecular Formular: C14H10ClIN2O2S
• Molecular Mass: 432.66387
• Monoisotopic Mass: 431.91962425
• SMILES: n1(cc(c2c(ccnc12)Cl)I)S(=O)(=O)c1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1cc(c2c1nccc2Cl)I
• InChI: InChI=1S/C14H10ClIN2O2S/c1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18/h2-8H,1H3
• InChIKey: XCUCPOPYQXVOJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-iodo-1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-chloro-3-iodo-1-(4-methylbenzenesulfonyl)pyrrolo[2,3-b]pyridine
• Synonyms: N-Tosyl-4-chloro-3-iodo-7-azaindole

Database IDs

• CAS Number: 869335-20-6
• MDL Number: MFCD12964070
• PubChem SID: 162033672
• PubChem CID: 53438252

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.197582
• LogD (pH = 7.4): 4.197582
• Log P: 4.197582
• Molar Refractivity: 91.169 cm^3
• Polarizability: 36.536823 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%