ethyl 4-{3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanoyl}piperazine-1-carboxylate

• ChemBase ID: 218580
• Molecular Formular: C23H29N5O5
• Molecular Mass: 455.50686
• Monoisotopic Mass: 455.21686905
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)N1CCN(C(=O)OCC)CC1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H29N5O5/c1-2-33-23(32)27-13-11-26(12-14-27)20(29)8-7-19-21(30)28(22(31)25-19)10-9-16-15-24-18-6-4-3-5-17(16)18/h3-6,15,19,24H,2,7-14H2,1H3,(H,25,31)/t19-/m0/s1
• InChIKey: IMPXPQDQEYOCSX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanoyl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanoyl}piperazine-1-carboxylate

Database IDs

• PubChem SID: 164274490
• PubChem CID: 16408535

CALCULATED PROPERTIES

• Acid pKa: 11.848253
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7914872
• LogD (pH = 7.4): 0.7914727
• Log P: 0.791488
• Molar Refractivity: 119.9903 cm^3
• Polarizability: 47.258118 Å^3
• Polar Surface Area: 115.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds