(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(2-methoxyethyl)-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: 214703
• Molecular Formular: C25H24N4O4
• Molecular Mass: 444.48246
• Monoisotopic Mass: 444.17975527
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCOC)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1
• Canonical SMILES: COCCN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C25H24N4O4/c1-33-11-10-29-22(30)20-19(12-14-13-26-17-8-4-2-6-15(14)17)28-25(21(20)23(29)31)16-7-3-5-9-18(16)27-24(25)32/h2-9,13,19-21,26,28H,10-12H2,1H3,(H,27,32)/t19?,20-,21+,25?/m1/s1
• InChIKey: WDTCIIAPTUSGIT-CCQQUTMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(2-methoxyethyl)-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)-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: 164270613
• PubChem CID: 16405420

CALCULATED PROPERTIES

• Acid pKa: 12.501858
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.93812704
• LogD (pH = 7.4): 0.7880348
• Log P: 1.675025
• Molar Refractivity: 121.8416 cm^3
• Polarizability: 47.88354 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