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

• ChemBase ID: 50635
• Molecular Formular: C16H13IN2O4S
• Molecular Mass: 456.25489
• Monoisotopic Mass: 455.96407591
• SMILES: c1cnc2c(c1C(=O)OC)c(cn2S(=O)(=O)c1ccc(cc1)C)I
• Canonical SMILES: COC(=O)c1ccnc2c1c(I)cn2S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H13IN2O4S/c1-10-3-5-11(6-4-10)24(21,22)19-9-13(17)14-12(16(20)23-2)7-8-18-15(14)19/h3-9H,1-2H3
• InChIKey: KGCGRORUTGUHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-iodo-1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
• IUPAC Traditional name: methyl 3-iodo-1-(4-methylbenzenesulfonyl)pyrrolo[2,3-b]pyridine-4-carboxylate
• Synonyms: Methyl 3-iodo-1-tosyl-1H-pyrrolo[2,3-b]pyridine-4-carboxylate; Methyl 3-iodo-1-tosyl-1H-pyrrolo[2,3-b]pyridine-4-carboxylate

Database IDs

• CAS Number: 1198097-28-7
• MDL Number: MFCD13176647
• PubChem SID: 162055398
• PubChem CID: 46318183

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5970142
• LogD (pH = 7.4): 3.5970142
• Log P: 3.5970142
• Molar Refractivity: 98.3895 cm^3
• Polarizability: 39.094467 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C16H13IN2O4S

DETAILS

Sigma Aldrich - ADE001032

Other Notes
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