1-(2,3-dihydro-1H-indol-1-yl)-2-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 259037
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: N1(C(=O)CN2CCNCC2)c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c1cccc2)CN1CCNCC1
• InChI: InChI=1S/C14H19N3O/c18-14(11-16-9-6-15-7-10-16)17-8-5-12-3-1-2-4-13(12)17/h1-4,15H,5-11H2
• InChIKey: OJPWNCPVNIQBOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-indol-1-yl)-2-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,3-dihydroindol-1-yl)-2-(piperazin-1-yl)ethanone
• Synonyms: 1-(2,3-dihydro-1H-indol-1-yl)-2-(piperazin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD10011126
• PubChem SID: 164314947
• PubChem CID: 28505928

CALCULATED PROPERTIES

• Acid pKa: 17.5419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5514488
• LogD (pH = 7.4): -1.0502594
• Log P: 0.4704809
• Molar Refractivity: 71.5309 cm^3
• Polarizability: 27.850943 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.347

Product Information

• Purity: 95%