3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-[3-(propan-2-yloxy)propyl]propanamide

• ChemBase ID: 219264
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCCCOC(C)C)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2)NCCCOC(C)C
• InChI: InChI=1S/C22H30N4O4/c1-15(2)30-13-5-11-23-20(27)9-8-19-21(28)26(22(29)25-19)12-10-16-14-24-18-7-4-3-6-17(16)18/h3-4,6-7,14-15,19,24H,5,8-13H2,1-2H3,(H,23,27)(H,25,29)/t19-/m0/s1
• InChIKey: ONJFHHVCKCNAQX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-[3-(propan-2-yloxy)propyl]propanamide
• IUPAC Traditional name: 3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(3-isopropoxypropyl)propanamide

Database IDs

• PubChem SID: 164275174
• PubChem CID: 16409178

CALCULATED PROPERTIES

• Acid pKa: 11.946298
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3040653
• LogD (pH = 7.4): 1.3040539
• Log P: 1.3040661
• Molar Refractivity: 113.4764 cm^3
• Polarizability: 44.902283 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds