(5S)-3-[2-(1H-indol-3-yl)ethyl]-5-[2-(methylsulfanyl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 216679
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: N1(C(=O)N[C@H](C1=O)CCSC)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CSCC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H19N3O2S/c1-22-9-7-14-15(20)19(16(21)18-14)8-6-11-10-17-13-5-3-2-4-12(11)13/h2-5,10,14,17H,6-9H2,1H3,(H,18,21)/t14-/m0/s1
• InChIKey: FECGORXRGYRFQZ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-3-[2-(1H-indol-3-yl)ethyl]-5-[2-(methylsulfanyl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: (5S)-3-[2-(1H-indol-3-yl)ethyl]-5-[2-(methylsulfanyl)ethyl]imidazolidine-2,4-dione

Database IDs

• PubChem SID: 164272589
• PubChem CID: 8016262

CALCULATED PROPERTIES

• Acid pKa: 12.136083
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1055443
• LogD (pH = 7.4): 2.1055367
• Log P: 2.1055446
• Molar Refractivity: 87.9795 cm^3
• Polarizability: 35.006657 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds