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

• ChemBase ID: 219734
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCCCC)CCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: CCCCNC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C21H28N4O4/c1-3-4-10-22-19(26)8-7-18-20(27)25(21(28)24-18)11-9-14-13-23-17-6-5-15(29-2)12-16(14)17/h5-6,12-13,18,23H,3-4,7-11H2,1-2H3,(H,22,26)(H,24,28)/t18-/m0/s1
• InChIKey: WIMMXEQVGKYRCE-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275644
• PubChem CID: 16409626

CALCULATED PROPERTIES

• Acid pKa: 11.875921
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6839259
• LogD (pH = 7.4): 1.6839123
• Log P: 1.6839267
• Molar Refractivity: 108.7369 cm^3
• Polarizability: 43.046246 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