(3S,6Z)-3-methyl-6-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}piperazine-2,5-dione

• ChemBase ID: 304179
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)/C=C\1/C(=O)N[C@H](C(=O)N1)C
• Canonical SMILES: C=CC(c1[nH]c2c(c1/C=C/1\NC(=O)[C@@H](NC1=O)C)cccc2)(C)C
• InChI: InChI=1S/C19H21N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-11,21H,1H2,2-4H3,(H,20,24)(H,22,23)/b15-10-/t11-/m0/s1
• InChIKey: MYRPIYZIAHOECW-SAIXKJTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6Z)-3-methyl-6-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}piperazine-2,5-dione
• IUPAC Traditional name: (3S,6Z)-3-methyl-6-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}piperazine-2,5-dione
• Synonyms: Neoechinulin A

Database IDs

• CAS Number: 51551-29-2

CALCULATED PROPERTIES

• Acid pKa: 11.58192
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.1903207
• LogD (pH = 7.4): 2.1902957
• Log P: 2.190321
• Molar Refractivity: 95.0573 cm^3
• Polarizability: 37.07548 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder