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

• ChemBase ID: 287923
• Molecular Formular: C14H10ClIN2O2S
• Molecular Mass: 432.66387
• Monoisotopic Mass: 431.91962425
• SMILES: Ic1n(S(=O)(=O)c2ccc(C)cc2)c2c(c1)c(ccn2)Cl
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1c(I)cc2c1nccc2Cl
• InChI: InChI=1S/C14H10ClIN2O2S/c1-9-2-4-10(5-3-9)21(19,20)18-13(16)8-11-12(15)6-7-17-14(11)18/h2-8H,1H3
• InChIKey: OOZQRJFRYLCREJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 348640-26-6
• MDL Number: MFCD12964071
• PubChem SID: 180673454
• PubChem CID: 22477239

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4225826
• LogD (pH = 7.4): 4.422583
• Log P: 4.422583
• Molar Refractivity: 89.4679 cm^3
• Polarizability: 36.59641 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%