(3S,3'S,3'aR,6'aS)-3'-[(5-hydroxy-1H-indol-3-yl)methyl]-5'-phenyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase ID: 216282
• Molecular Formular: C28H22N4O4
• Molecular Mass: 478.49868
• Monoisotopic Mass: 478.1641052
• SMILES: [C@]12([C@@H]3[C@@H](C(=O)N(C3=O)c3ccccc3)[C@@H](N1)Cc1c3c([nH]c1)ccc(c3)O)C(=O)Nc1c2cccc1
• Canonical SMILES: Oc1ccc2c(c1)c(c[nH]2)C[C@@H]1N[C@]2([C@@H]3[C@H]1C(=O)N(C3=O)c1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C28H22N4O4/c33-17-10-11-20-18(13-17)15(14-29-20)12-22-23-24(26(35)32(25(23)34)16-6-2-1-3-7-16)28(31-22)19-8-4-5-9-21(19)30-27(28)36/h1-11,13-14,22-24,29,31,33H,12H2,(H,30,36)/t22-,23-,24+,28+/m0/s1
• InChIKey: YWCNVCLVXXKACE-FLSMRUOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'S,3'aR,6'aS)-3'-[(5-hydroxy-1H-indol-3-yl)methyl]-5'-phenyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC Traditional name: (3S,3'S,3'aR,6'aS)-3'-[(5-hydroxy-1H-indol-3-yl)methyl]-5'-phenyl-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

Database IDs

• PubChem SID: 164272192
• PubChem CID: 16406679

CALCULATED PROPERTIES

• Acid pKa: 9.572122
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.44980365
• LogD (pH = 7.4): 2.1700573
• Log P: 2.8914685
• Molar Refractivity: 132.5566 cm^3
• Polarizability: 51.84591 Å^3
• Polar Surface Area: 114.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds