(3S,6S)-3-{[5,7-bis(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-6-methylpiperazine-2,5-dione

• ChemBase ID: 304173
• Molecular Formular: C29H39N3O2
• Molecular Mass: 461.63886
• Monoisotopic Mass: 461.3042275
• SMILES: c1(cc(c2c(c1)c(c([nH]2)C(C=C)(C)C)C[C@H]1C(=O)N[C@H](C(=O)N1)C)CC=C(C)C)CC=C(C)C
• Canonical SMILES: C=CC(c1[nH]c2c(c1C[C@@H]1NC(=O)[C@@H](NC1=O)C)cc(cc2CC=C(C)C)CC=C(C)C)(C)C
• InChI: InChI=1S/C29H39N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-15,19,24,32H,1,12-13,16H2,2-8H3,(H,30,34)(H,31,33)/t19-,24-/m0/s1
• InChIKey: DIKMWTRJIZQJMY-CYFREDJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6S)-3-{[5,7-bis(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-6-methylpiperazine-2,5-dione
• IUPAC Traditional name: (3S,6S)-3-{[5,7-bis(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-6-methylpiperazine-2,5-dione
• Synonyms: Echinulin

Database IDs

• CAS Number: 1859-87-6

CALCULATED PROPERTIES

• Acid pKa: 11.1173315
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 5.7448215
• LogD (pH = 7.4): 5.7447486
• Log P: 5.7448225
• Molar Refractivity: 141.9744 cm^3
• Polarizability: 55.21411 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder