(3'aS,6'aR)-5-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: 211141
• 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(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)c1ccccc1)Cc1c[nH]c3c1cccc3)C(=O)N2
• InChI: InChI=1S/C28H21ClN4O3/c29-16-10-11-21-19(13-16)28(27(36)31-21)24-23(25(34)33(26(24)35)17-6-2-1-3-7-17)22(32-28)12-15-14-30-20-9-5-4-8-18(15)20/h1-11,13-14,22-24,30,32H,12H2,(H,31,36)/t22?,23-,24+,28?/m1/s1
• InChIKey: JIKUHQOEAPZIEI-WUIRLBBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5-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)-5-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: 164267051
• PubChem CID: 16403682

CALCULATED PROPERTIES

• Acid pKa: 11.518083
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4972577
• LogD (pH = 7.4): 3.2304184
• Log P: 3.9840035
• Molar Refractivity: 135.3805 cm^3
• Polarizability: 53.102512 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