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

• ChemBase ID: 227074
• Molecular Formular: C16H20N2OS2
• Molecular Mass: 320.4728
• Monoisotopic Mass: 320.10170527
• SMILES: c12c([nH]cc2)ccc(NC(=O)CCCCC2SSCC2)c1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)CCCCC1SSCC1
• InChI: InChI=1S/C16H20N2OS2/c19-16(4-2-1-3-14-8-10-20-21-14)18-13-5-6-15-12(11-13)7-9-17-15/h5-7,9,11,14,17H,1-4,8,10H2,(H,18,19)
• InChIKey: ZWOBJNWIXXHZOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282984
• PubChem CID: 11415963

CALCULATED PROPERTIES

• Acid pKa: 13.9552
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.6468432
• LogD (pH = 7.4): 3.6468432
• Log P: 3.6468432
• Molar Refractivity: 93.7352 cm^3
• Polarizability: 36.91532 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