1-benzyl-1H-indole-3-carbaldehyde

• ChemBase ID: 25914
• Molecular Formular: C16H13NO
• Molecular Mass: 235.28052
• Monoisotopic Mass: 235.09971404
• SMILES: n1(cc(c2c1cccc2)C=O)Cc1ccccc1
• Canonical SMILES: O=Cc1cn(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C16H13NO/c18-12-14-11-17(10-13-6-2-1-3-7-13)16-9-5-4-8-15(14)16/h1-9,11-12H,10H2
• InChIKey: OXCITQLDOUGVRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-benzylindole-3-carbaldehyde
• Synonyms: 1-Benzyl-3-formylindole; NSC 95434; 1-Benzylindole-3-carboxaldehyde; 1-Benzyl-1H-indole-3-carboxaldehyde; 1-Benzyl-1H-indole-3-carbaldehyde; 1-苄基吲哚-3-甲醛

Database IDs

• CAS Number: 10511-51-0
• MDL Number: MFCD00022894
• PubChem SID: 160989221; 24892091
• PubChem CID: 262104

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7326593
• LogD (pH = 7.4): 3.7326593
• Log P: 3.7326593
• Molar Refractivity: 73.2378 cm^3
• Polarizability: 28.880554 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.377
• Hydrophobicity(logP): 3.967

Safety Information

• Storage Warning: Corrosive; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 95%; 97%

DETAILS

Sigma Aldrich - B8750

Application

• reactant in preparation of inhibitor of the C-terminal domain of RNA polymerase II1
• reactant in Nazarov type electrocyclization2
• reactant in preparation inhibitors of Bcl-2 family of proteins3
• reactant for Mannich type coupling with aldehydes and secondary amines4