(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-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: 215969
• Molecular Formular: C28H22N4O3
• Molecular Mass: 462.49928
• Monoisotopic Mass: 462.16919058
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccccc3)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(c2ccccc2)C(=O)[C@@H]2[C@H]1C(Cc1c[nH]c3c1cccc3)NC12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C28H22N4O3/c33-25-23-22(14-16-15-29-20-12-6-4-10-18(16)20)31-28(19-11-5-7-13-21(19)30-27(28)35)24(23)26(34)32(25)17-8-2-1-3-9-17/h1-13,15,22-24,29,31H,14H2,(H,30,35)/t22?,23-,24+,28?/m1/s1
• InChIKey: IQHSMWFULVSKCF-WUIRLBBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-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: (3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-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: 164271879
• PubChem CID: 16406462

CALCULATED PROPERTIES

• Acid pKa: 11.523451
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.76776874
• LogD (pH = 7.4): 2.4928744
• Log P: 3.3799589
• Molar Refractivity: 130.5757 cm^3
• Polarizability: 51.249954 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds