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

• ChemBase ID: 219641
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCCC(C)C)CCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCN1C(=O)N[C@H](C1=O)CCC(=O)NCCC(C)C)c[nH]2
• InChI: InChI=1S/C22H30N4O4/c1-14(2)8-10-23-20(27)7-6-19-21(28)26(22(29)25-19)11-9-15-13-24-18-5-4-16(30-3)12-17(15)18/h4-5,12-14,19,24H,6-11H2,1-3H3,(H,23,27)(H,25,29)/t19-/m0/s1
• InChIKey: HYBRQEGZWXRYRV-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275551
• PubChem CID: 16409533

CALCULATED PROPERTIES

• Acid pKa: 11.916777
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9709449
• LogD (pH = 7.4): 1.9709327
• Log P: 1.9709457
• Molar Refractivity: 113.2855 cm^3
• Polarizability: 44.88539 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds