1-(5-{[1-(2-phenylethyl)piperidin-4-yl]amino}-2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 12336
• Molecular Formular: C23H29N3O
• Molecular Mass: 363.49586
• Monoisotopic Mass: 363.23106256
• SMILES: N1(CCc2cc(ccc12)NC1CCN(CC1)CCc1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)N1CCc2c1ccc(c2)NC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-18(27)26-16-10-20-17-22(7-8-23(20)26)24-21-11-14-25(15-12-21)13-9-19-5-3-2-4-6-19/h2-8,17,21,24H,9-16H2,1H3
• InChIKey: JVFSVNCIJRXULX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{[1-(2-phenylethyl)piperidin-4-yl]amino}-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-{[1-(2-phenylethyl)piperidin-4-yl]amino}-2,3-dihydroindol-1-yl)ethanone
• Synonyms: 1-Acetyl-2,3-dihydro-N-[1-(2-phenylethyl)piperidin-4-yl]-1H-indole-5-amine; 1-Acetyl-2,3-dihydro-N-[1-(2-phenylethyl)-piperidin-4-yl]-1H-indole-5-amine

Database IDs

• CAS Number: 394653-85-1
• MDL Number: MFCD00214533
• PubChem SID: 160975643
• PubChem CID: 2761123

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.63407844
• LogD (pH = 7.4): 0.8978937
• Log P: 2.6276293
• Molar Refractivity: 112.359 cm^3
• Polarizability: 42.527565 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-158°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false