3-{[2-(2H-1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl}-1-methylpiperazine-2,5-dione

• ChemBase ID: 161241
• Molecular Formular: C22H19N3O5
• Molecular Mass: 405.40336
• Monoisotopic Mass: 405.13247072
• SMILES: c1cc(cc2c1OCO2)C(=O)c1[nH]c2c(c1CC1NC(=O)CN(C1=O)C)cccc2
• Canonical SMILES: O=C1CN(C)C(=O)C(N1)Cc1c([nH]c2c1cccc2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H19N3O5/c1-25-10-19(26)23-16(22(25)28)9-14-13-4-2-3-5-15(13)24-20(14)21(27)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,24H,9-11H2,1H3,(H,23,26)
• InChIKey: SXWTYPIIBMLMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2H-1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl}-1-methylpiperazine-2,5-dione
• IUPAC Traditional name: 3-{[2-(2H-1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl}-1-methylpiperazine-2,5-dione
• Synonyms: (3R)-3-[[2-(1,3-Benzodioxol-5-ylcarbonyl)-1H-indol-3-yl]methyl]-1-methyl-2,5-piperazinedione

Database IDs

• CAS Number: 1220393-12-3
• PubChem SID: 162255376
• PubChem CID: 45255152

CALCULATED PROPERTIES

• Acid pKa: 10.596409
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3395467
• LogD (pH = 7.4): 1.3393052
• Log P: 1.3395498
• Molar Refractivity: 106.923 cm^3
• Polarizability: 42.39405 Å^3
• Polar Surface Area: 100.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Brown Solid