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

• ChemBase ID: 169392
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c1ccc2c(c1)N(CC2)C=O
• Canonical SMILES: O=CN1CCc2c1cccc2
• InChI: InChI=1S/C9H9NO/c11-7-10-6-5-8-3-1-2-4-9(8)10/h1-4,7H,5-6H2
• InChIKey: DGCIPHNRGLERLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indole-1-carbaldehyde
• IUPAC Traditional name: 2,3-dihydroindole-1-carbaldehyde
• Synonyms: 2,3-Dihydro-1H-indole-1-carboxaldehyde; 1-Indolinecarboxaldehyde; N-Formylindoline

Database IDs

• CAS Number: 2861-59-8
• PubChem SID: 162263524
• PubChem CID: 576501

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.066212
• LogD (pH = 7.4): 1.066212
• Log P: 1.066212
• Molar Refractivity: 42.856 cm^3
• Polarizability: 16.31498 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - F700530

Indoline metabolite

REFERENCES

• Lacroix, I., et al.: Nat. Prod. Lett., 7, 15 (1995)
• Yamada, Y., et al.: Chem. Pharm. Bull., 54, 788 (1995)
• Whitehead, T., et al.: App. Environ. Microbiol., 74, 1950 (1995)