(3'aS,6'aR)-5'-(4-acetylphenyl)-3'-(1H-indol-3-ylmethyl)-5-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: 211242
• Molecular Formular: C31H26N4O4
• Molecular Mass: 518.56254
• Monoisotopic Mass: 518.19540533
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)C)cc3)C(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)c1ccc(cc1)C(=O)C)Cc1c[nH]c3c1cccc3)C(=O)N2
• InChI: InChI=1S/C31H26N4O4/c1-16-7-12-24-22(13-16)31(30(39)33-24)27-26(25(34-31)14-19-15-32-23-6-4-3-5-21(19)23)28(37)35(29(27)38)20-10-8-18(9-11-20)17(2)36/h3-13,15,25-27,32,34H,14H2,1-2H3,(H,33,39)/t25?,26-,27+,31?/m1/s1
• InChIKey: DCNZOUZVSZWKDG-YIORGNESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-(4-acetylphenyl)-3'-(1H-indol-3-ylmethyl)-5-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)-5'-(4-acetylphenyl)-3'-(1H-indol-3-ylmethyl)-5-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: 164267152
• PubChem CID: 16403748

CALCULATED PROPERTIES

• Acid pKa: 11.540743
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8988147
• LogD (pH = 7.4): 2.62991
• Log P: 3.4510279
• Molar Refractivity: 146.0197 cm^3
• Polarizability: 56.74182 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