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

• ChemBase ID: 219740
• Molecular Formular: C24H34N4O3
• Molecular Mass: 426.55176
• Monoisotopic Mass: 426.26309097
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCC(CC)CCCC)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CCCCC(CNC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2)CC
• InChI: InChI=1S/C24H34N4O3/c1-3-5-8-17(4-2)15-26-22(29)12-11-21-23(30)28(24(31)27-21)14-13-18-16-25-20-10-7-6-9-19(18)20/h6-7,9-10,16-17,21,25H,3-5,8,11-15H2,1-2H3,(H,26,29)(H,27,31)/t17?,21-/m0/s1
• InChIKey: HWQGTKVQVVSWPY-LFABVHOISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275650
• PubChem CID: 16409632

CALCULATED PROPERTIES

• Acid pKa: 12.144976
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.5402753
• LogD (pH = 7.4): 3.540269
• Log P: 3.5402768
• Molar Refractivity: 120.5483 cm^3
• Polarizability: 47.888603 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds