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

• ChemBase ID: 222698
• Molecular Formular: C22H20N4O5
• Molecular Mass: 420.418
• Monoisotopic Mass: 420.14336976
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)Nc1cc2c([nH]cc2)cc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)CC[C@@H]1NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20N4O5/c27-20(24-15-2-3-16-14(10-15)7-8-23-16)6-4-17-21(28)26(22(29)25-17)11-13-1-5-18-19(9-13)31-12-30-18/h1-3,5,7-10,17,23H,4,6,11-12H2,(H,24,27)(H,25,29)/t17-/m0/s1
• InChIKey: DVOSPSYRYBWWSR-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278608
• PubChem CID: 39378400

CALCULATED PROPERTIES

• Acid pKa: 11.41771
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8698391
• LogD (pH = 7.4): 1.8697984
• Log P: 1.8698397
• Molar Refractivity: 110.9704 cm^3
• Polarizability: 43.381596 Å^3
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds