1-{6-[(1-benzylpiperidin-4-yl)amino]-2,3-dihydro-1H-indol-1-yl}ethan-1-one

• ChemBase ID: 12343
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: N1(CCc2ccc(cc12)NC1CCN(CC1)Cc1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)N1CCc2c1cc(cc2)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O/c1-17(26)25-14-9-19-7-8-21(15-22(19)25)23-20-10-12-24(13-11-20)16-18-5-3-2-4-6-18/h2-8,15,20,23H,9-14,16H2,1H3
• InChIKey: ZWWYCLKNKWNZII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[(1-benzylpiperidin-4-yl)amino]-2,3-dihydro-1H-indol-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{6-[(1-benzylpiperidin-4-yl)amino]-2,3-dihydroindol-1-yl}ethanone
• Synonyms: 1-Acetyl-N-(1-benzylpiperidin-4-yl)-2,3-dihydro-1H-indole-6-amine

Database IDs

• CAS Number: 396682-63-6
• MDL Number: MFCD01319213
• PubChem SID: 160975650
• PubChem CID: 2761128

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.79986155
• LogD (pH = 7.4): 0.84554213
• Log P: 2.338968
• Molar Refractivity: 107.604 cm^3
• Polarizability: 40.759537 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-171°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false