1-[(4-chlorophenyl)methyl]-1H-indole-3-carbaldehyde

• ChemBase ID: 26171
• Molecular Formular: C16H12ClNO
• Molecular Mass: 269.72558
• Monoisotopic Mass: 269.06074169
• SMILES: n1(cc(c2c1cccc2)C=O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=Cc1cn(c2c1cccc2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H12ClNO/c17-14-7-5-12(6-8-14)9-18-10-13(11-19)15-3-1-2-4-16(15)18/h1-8,10-11H,9H2
• InChIKey: ZDRQMXCSSAPUMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
• Synonyms: 1-[(4-Chlorophenyl)methyl]-1H-indole-3-carboxaldehyde; Oncrasin-1; 1-(4-Chlorobenzyl)-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 75629-57-1
• MDL Number: MFCD01051808
• PubChem SID: 160989478
• PubChem CID: 872445

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.336704
• LogD (pH = 7.4): 4.336704
• Log P: 4.336704
• Molar Refractivity: 78.0426 cm^3
• Polarizability: 30.667572 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥20 mg/mL
• Apperance: off-white to light tan powder

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H12ClNO

DETAILS

Sigma Aldrich - O0516

Biochem/physiol Actions
Oncrasin-1 is a suppressor of RNA processing machinery. Oncrasin-1 induces aggregation of PKCL in the nuclei and is proapoptotic.