2-(dimethylamino)-4-iodo-1H-indole-3-carbaldehyde

• ChemBase ID: 50735
• Molecular Formular: C11H11IN2O
• Molecular Mass: 314.12231
• Monoisotopic Mass: 313.99161098
• SMILES: c1(c([nH]c2c1c(I)ccc2)N(C)C)C=O
• Canonical SMILES: O=Cc1c([nH]c2c1c(I)ccc2)N(C)C
• InChI: InChI=1S/C11H11IN2O/c1-14(2)11-7(6-15)10-8(12)4-3-5-9(10)13-11/h3-6,13H,1-2H3
• InChIKey: KYIADPGGPXXRMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-4-iodo-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 2-(dimethylamino)-4-iodo-1H-indole-3-carbaldehyde
• Synonyms: 2-(Dimethylamino)-4-iodo-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD14581643
• PubChem SID: 162055498
• PubChem CID: 50853273

CALCULATED PROPERTIES

• Acid pKa: 13.274687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9106572
• LogD (pH = 7.4): 2.9107873
• Log P: 2.9107895
• Molar Refractivity: 70.7729 cm^3
• Polarizability: 27.28793 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%