5-(1,2-dithiolan-3-yl)-N-(1H-indol-4-yl)pentanamide

• ChemBase ID: 226440
• Molecular Formular: C16H20N2OS2
• Molecular Mass: 320.4728
• Monoisotopic Mass: 320.10170527
• SMILES: c12c(NC(=O)CCCCC3SSCC3)cccc1[nH]cc2
• Canonical SMILES: O=C(Nc1cccc2c1cc[nH]2)CCCCC1SSCC1
• InChI: InChI=1S/C16H20N2OS2/c19-16(7-2-1-4-12-9-11-20-21-12)18-15-6-3-5-14-13(15)8-10-17-14/h3,5-6,8,10,12,17H,1-2,4,7,9,11H2,(H,18,19)
• InChIKey: LWXUCAQHRYULSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2-dithiolan-3-yl)-N-(1H-indol-4-yl)pentanamide
• IUPAC Traditional name: 5-(1,2-dithiolan-3-yl)-N-(1H-indol-4-yl)pentanamide

Database IDs

• PubChem SID: 164282350
• PubChem CID: 71692382

CALCULATED PROPERTIES

• Acid pKa: 13.265008
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.6468432
• LogD (pH = 7.4): 3.6468427
• Log P: 3.6468432
• Molar Refractivity: 93.7352 cm^3
• Polarizability: 36.918056 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds