1-benzyl-3-iodo-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 297786
• Molecular Formular: C14H11IN2
• Molecular Mass: 334.15501
• Monoisotopic Mass: 333.99669636
• SMILES: c1ccc(cc1)Cn1cc(c2c1nccc2)I
• Canonical SMILES: Ic1cn(c2c1cccn2)Cc1ccccc1
• InChI: InChI=1S/C14H11IN2/c15-13-10-17(9-11-5-2-1-3-6-11)14-12(13)7-4-8-16-14/h1-8,10H,9H2
• InChIKey: KJXCQDCJEMOYCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-iodo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1-benzyl-3-iodopyrrolo[2,3-b]pyridine
• Synonyms: 1-Benzyl-3-iodo-1H-pyrrolo[2,3-b]pyridine; 1-Benzyl-3-iodo-7-azaindole; 1-苄基-3-碘-7-氮杂吲哚

Database IDs

• MDL Number: MFCD09834873
• PubChem SID: 180683317
• PubChem CID: 49758867

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.094293
• LogD (pH = 7.4): 4.098833
• Log P: 4.0988913
• Molar Refractivity: 77.812 cm^3
• Polarizability: 30.308956 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%