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

• ChemBase ID: 219273
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCCCCCC)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CCCCCCNC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H30N4O3/c1-2-3-4-7-13-23-20(27)11-10-19-21(28)26(22(29)25-19)14-12-16-15-24-18-9-6-5-8-17(16)18/h5-6,8-9,15,19,24H,2-4,7,10-14H2,1H3,(H,23,27)(H,25,29)/t19-/m0/s1
• InChIKey: NCFDSTCIQOYOTG-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275183
• PubChem CID: 16409186

CALCULATED PROPERTIES

• Acid pKa: 12.076084
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7307346
• LogD (pH = 7.4): 2.7307262
• Log P: 2.7307353
• Molar Refractivity: 111.4757 cm^3
• Polarizability: 44.204586 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds