N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide

• ChemBase ID: 217625
• Molecular Formular: C24H24N4O5
• Molecular Mass: 448.47116
• Monoisotopic Mass: 448.17466989
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)Nc1cc2c(OCCO2)cc1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O5/c29-22(26-16-5-7-20-21(13-16)33-12-11-32-20)8-6-19-23(30)28(24(31)27-19)10-9-15-14-25-18-4-2-1-3-17(15)18/h1-5,7,13-14,19,25H,6,8-12H2,(H,26,29)(H,27,31)/t19-/m0/s1
• InChIKey: SLFJUCXOSMPANC-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide

Database IDs

• PubChem SID: 164273535
• PubChem CID: 16407623

CALCULATED PROPERTIES

• Acid pKa: 11.5317
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0483994
• LogD (pH = 7.4): 2.0483682
• Log P: 2.0484
• Molar Refractivity: 120.9159 cm^3
• Polarizability: 47.06055 Å^3
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds