5-(1,2-dithiolan-3-yl)-1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pentan-1-one

• ChemBase ID: 228176
• Molecular Formular: C19H24N2OS2
• Molecular Mass: 360.53666
• Monoisotopic Mass: 360.1330054
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)C(=O)CCCCC1SSCC1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)CCCCC1SSCC1
• InChI: InChI=1S/C19H24N2OS2/c22-19(8-4-1-5-14-10-12-23-24-14)21-11-9-16-15-6-2-3-7-17(15)20-18(16)13-21/h2-3,6-7,14,20H,1,4-5,8-13H2
• InChIKey: BWNZLTUSZGHNAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2-dithiolan-3-yl)-1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pentan-1-one
• IUPAC Traditional name: 5-(1,2-dithiolan-3-yl)-1-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pentan-1-one

Database IDs

• PubChem SID: 164284086
• PubChem CID: 71755292

CALCULATED PROPERTIES

• Acid pKa: 15.368794
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5373127
• LogD (pH = 7.4): 3.5373137
• Log P: 3.5373137
• Molar Refractivity: 104.8732 cm^3
• Polarizability: 41.722824 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds