1-benzyl-2,3-dihydro-1H-indole-5-carbaldehyde

• ChemBase ID: 180960
• Molecular Formular: C16H15NO
• Molecular Mass: 237.2964
• Monoisotopic Mass: 237.11536411
• SMILES: N1(c2c(cc(C=O)cc2)CC1)Cc1ccccc1
• Canonical SMILES: O=Cc1ccc2c(c1)CCN2Cc1ccccc1
• InChI: InChI=1S/C16H15NO/c18-12-14-6-7-16-15(10-14)8-9-17(16)11-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11H2
• InChIKey: FMKZOIZMBARGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2,3-dihydro-1H-indole-5-carbaldehyde
• IUPAC Traditional name: 1-benzyl-2,3-dihydroindole-5-carbaldehyde

Database IDs

• PubChem SID: 164236870
• PubChem CID: 927567

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5580878
• LogD (pH = 7.4): 3.558153
• Log P: 3.5581536
• Molar Refractivity: 74.9928 cm^3
• Polarizability: 27.692469 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds