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

• ChemBase ID: 218957
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCCC(C)C)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CC(CCNC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H28N4O3/c1-14(2)9-11-22-19(26)8-7-18-20(27)25(21(28)24-18)12-10-15-13-23-17-6-4-3-5-16(15)17/h3-6,13-14,18,23H,7-12H2,1-2H3,(H,22,26)(H,24,28)/t18-/m0/s1
• InChIKey: MEUHSGZBAZOQMP-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274867
• PubChem CID: 16408893

CALCULATED PROPERTIES

• Acid pKa: 12.200078
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1286163
• LogD (pH = 7.4): 2.1286101
• Log P: 2.128617
• Molar Refractivity: 106.8223 cm^3
• Polarizability: 42.363167 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds