1-(piperidine-3-carbonyl)-2,3-dihydro-1H-indole; sulfuric acid

• ChemBase ID: 15743
• Molecular Formular: C14H20N2O5S
• Molecular Mass: 328.384
• Monoisotopic Mass: 328.10929275
• SMILES: N1CC(CCC1)C(=O)N1CCc2c1cccc2.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.O=C(N1CCc2c1cccc2)C1CCCNC1
• InChI: InChI=1S/C14H18N2O.H2O4S/c17-14(12-5-3-8-15-10-12)16-9-7-11-4-1-2-6-13(11)16;1-5(2,3)4/h1-2,4,6,12,15H,3,5,7-10H2;(H2,1,2,3,4)
• InChIKey: QZOLMFTYBVNQTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidine-3-carbonyl)-2,3-dihydro-1H-indole; sulfuric acid
• IUPAC Traditional name: 1-(piperidine-3-carbonyl)-2,3-dihydroindole; sulfuric acid
• Synonyms: 1-(Piperidin-3-ylcarbonyl)indoline, sulfate

Database IDs

• MDL Number: MFCD06801216
• PubChem SID: 160979050
• PubChem CID: 45075047

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.811535
• LogD (pH = 7.4): -0.7926813
• Log P: 1.3743961
• Molar Refractivity: 67.6241 cm^3
• Polarizability: 26.325693 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false