2-(1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene)acetaldehyde

• ChemBase ID: 74531
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: N1(/C(=C/C=O)/C(c2c1cccc2)(C)C)C
• Canonical SMILES: O=C/C=C\1/N(C)c2c(C1(C)C)cccc2
• InChI: InChI=1S/C13H15NO/c1-13(2)10-6-4-5-7-11(10)14(3)12(13)8-9-15/h4-9H,1-3H3
• InChIKey: GCECACVNILMTRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene)acetaldehyde
• IUPAC Traditional name: 2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde
• Synonyms: 2-Methylene-1,3,3-trimethylindoline acetaldehyde

Database IDs

• CAS Number: 84-83-3
• MDL Number: MFCD00035879
• PubChem SID: 162039450
• PubChem CID: 1712850

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3518755
• LogD (pH = 7.4): 2.3518798
• Log P: 2.3518798
• Molar Refractivity: 63.8188 cm^3
• Polarizability: 23.466022 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true