1-benzyl-5-fluoro-1H-indole-3-carbaldehyde

• ChemBase ID: 36020
• Molecular Formular: C16H12FNO
• Molecular Mass: 253.2709832
• Monoisotopic Mass: 253.09029223
• SMILES: c1(ccc2n(cc(c2c1)C=O)Cc1ccccc1)F
• Canonical SMILES: O=Cc1cn(c2c1cc(F)cc2)Cc1ccccc1
• InChI: InChI=1S/C16H12FNO/c17-14-6-7-16-15(8-14)13(11-19)10-18(16)9-12-4-2-1-3-5-12/h1-8,10-11H,9H2
• InChIKey: FEPHWPUFEZSGMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-fluoro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-benzyl-5-fluoroindole-3-carbaldehyde
• Synonyms: 1-Benzyl-5-fluoro-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD06016170
• PubChem SID: 160999327
• PubChem CID: 4912823

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8753612
• LogD (pH = 7.4): 3.8753612
• Log P: 3.8753612
• Molar Refractivity: 73.4542 cm^3
• Polarizability: 28.446005 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false