1-benzyl-2-ethyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase ID: 265634
• Molecular Formular: C17H19NO
• Molecular Mass: 253.33886
• Monoisotopic Mass: 253.14666423
• SMILES: c12c(n(c(c1)CC)Cc1ccccc1)CCCC2=O
• Canonical SMILES: CCc1cc2c(n1Cc1ccccc1)CCCC2=O
• InChI: InChI=1S/C17H19NO/c1-2-14-11-15-16(9-6-10-17(15)19)18(14)12-13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3
• InChIKey: WAZKIRPFJTZRDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-ethyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC Traditional name: 1-benzyl-2-ethyl-6,7-dihydro-5H-indol-4-one
• Synonyms: 1-benzyl-2-ethyl-4,5,6,7-tetrahydro-1H-indol-4-one

Database IDs

• MDL Number: MFCD14705810
• PubChem SID: 164321544
• PubChem CID: 11128828

CALCULATED PROPERTIES

• Acid pKa: 16.383888
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7953353
• LogD (pH = 7.4): 3.7953353
• Log P: 3.7953353
• Molar Refractivity: 78.3 cm^3
• Polarizability: 29.707302 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 3.926

Product Information

• Purity: 95%