(3'aS,6'aR)-5'-(4-acetylphenyl)-3'-(1H-indol-3-ylmethyl)-6,7-dimethyl-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: 211176
• Molecular Formular: C32H28N4O4
• Molecular Mass: 532.58912
• Monoisotopic Mass: 532.2110554
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)C)cc3)C(N2)Cc2c[nH]c3c2cccc3)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: CC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C32H28N4O4/c1-16-8-13-23-28(17(16)2)34-31(40)32(23)27-26(25(35-32)14-20-15-33-24-7-5-4-6-22(20)24)29(38)36(30(27)39)21-11-9-19(10-12-21)18(3)37/h4-13,15,25-27,33,35H,14H2,1-3H3,(H,34,40)/t25?,26-,27+,32?/m1/s1
• InChIKey: ADFLRTWCVUDHAX-XKOGGIFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-(4-acetylphenyl)-3'-(1H-indol-3-ylmethyl)-6,7-dimethyl-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)-5'-(4-acetylphenyl)-3'-(1H-indol-3-ylmethyl)-6,7-dimethyl-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: 164267086
• PubChem CID: 16403709

CALCULATED PROPERTIES

• Acid pKa: 11.53142
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3757933
• LogD (pH = 7.4): 3.1037407
• Log P: 3.9644492
• Molar Refractivity: 151.0609 cm^3
• Polarizability: 58.507595 Å^3
• Polar Surface Area: 111.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds