(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(2-methoxyethyl)-7-methyl-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: 214315
• Molecular Formular: C26H26N4O4
• Molecular Mass: 458.50904
• Monoisotopic Mass: 458.19540533
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCOC)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1C
• Canonical SMILES: COCCN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cccc2C
• InChI: InChI=1S/C26H26N4O4/c1-14-6-5-8-17-22(14)28-25(33)26(17)21-20(23(31)30(24(21)32)10-11-34-2)19(29-26)12-15-13-27-18-9-4-3-7-16(15)18/h3-9,13,19-21,27,29H,10-12H2,1-2H3,(H,28,33)/t19?,20-,21+,26?/m1/s1
• InChIKey: JBPZBEGLVNPEOI-FTUOTLPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(2-methoxyethyl)-7-methyl-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: (3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(2-methoxyethyl)-7-methyl-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: 164270225
• PubChem CID: 16405332

CALCULATED PROPERTIES

• Acid pKa: 12.606353
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.44892535
• LogD (pH = 7.4): 1.2736052
• Log P: 2.1884465
• Molar Refractivity: 126.8828 cm^3
• Polarizability: 49.648014 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds