(3'aS,6'aR)-7-chloro-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: 213072
• Molecular Formular: C28H21ClN4O3
• Molecular Mass: 496.94434
• Monoisotopic Mass: 496.13021823
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccccc3)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: O=C1N(c2ccccc2)C(=O)[C@@H]2[C@H]1C(Cc1c[nH]c3c1cccc3)NC12C(=O)Nc2c1cccc2Cl
• InChI: InChI=1S/C28H21ClN4O3/c29-19-11-6-10-18-24(19)31-27(36)28(18)23-22(25(34)33(26(23)35)16-7-2-1-3-8-16)21(32-28)13-15-14-30-20-12-5-4-9-17(15)20/h1-12,14,21-23,30,32H,13H2,(H,31,36)/t21?,22-,23+,28?/m1/s1
• InChIKey: WJHHXTHCLJXEMZ-PHZBOBDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-7-chloro-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)-7-chloro-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: 164268982
• PubChem CID: 16404836

CALCULATED PROPERTIES

• Acid pKa: 11.246327
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4816387
• LogD (pH = 7.4): 3.2143683
• Log P: 3.9840035
• Molar Refractivity: 135.3805 cm^3
• Polarizability: 53.11909 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds