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

• ChemBase ID: 15739
• Molecular Formular: C14H20N2O5S
• Molecular Mass: 328.384
• Monoisotopic Mass: 328.10929275
• SMILES: N1CCC(CC1)C(=O)N1CCc2c1cccc2.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.O=C(N1CCc2c1cccc2)C1CCNCC1
• InChI: InChI=1S/C14H18N2O.H2O4S/c17-14(12-5-8-15-9-6-12)16-10-7-11-3-1-2-4-13(11)16;1-5(2,3)4/h1-4,12,15H,5-10H2;(H2,1,2,3,4)
• InChIKey: QJAFJBNOYMANAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidine-4-carbonyl)-2,3-dihydro-1H-indole; sulfuric acid
• IUPAC Traditional name: 1-(piperidine-4-carbonyl)-2,3-dihydroindole; sulfuric acid
• Synonyms: 1-(Piperidin-4-ylcarbonyl)indoline, sulfate

Database IDs

• MDL Number: MFCD06801217
• PubChem SID: 160979046
• PubChem CID: 45075046

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false