1-(piperidine-4-carbonyl)-2,3-dihydro-1H-indole

• ChemBase ID: 264131
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: N1(C(=O)C2CCNCC2)c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c1cccc2)C1CCNCC1
• InChI: InChI=1S/C14H18N2O/c17-14(12-5-8-15-9-6-12)16-10-7-11-3-1-2-4-13(11)16/h1-4,12,15H,5-10H2
• InChIKey: UYBZXBRGQLFCDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidine-4-carbonyl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 1-(piperidine-4-carbonyl)-2,3-dihydroindole
• Synonyms: 1-(piperidin-4-ylcarbonyl)-2,3-dihydro-1H-indole

Database IDs

• MDL Number: MFCD09696868
• PubChem SID: 164320041
• PubChem CID: 23004728

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0074816
• LogD (pH = 7.4): -1.423034
• Log P: 1.2184887
• Molar Refractivity: 67.7781 cm^3
• Polarizability: 26.3257 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 0.974

Product Information

• Purity: 95%