(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-5-chloro-3'-(1H-indol-3-ylmethyl)-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: 215283
• Molecular Formular: C30H23ClN4O5
• Molecular Mass: 554.98042
• Monoisotopic Mass: 554.13569754
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)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)Cc1ccc3c(c1)OCO3)Cc1c[nH]c3c1cccc3)C(=O)N2
• InChI: InChI=1S/C30H23ClN4O5/c31-17-6-7-21-19(11-17)30(29(38)33-21)26-25(22(34-30)10-16-12-32-20-4-2-1-3-18(16)20)27(36)35(28(26)37)13-15-5-8-23-24(9-15)40-14-39-23/h1-9,11-12,22,25-26,32,34H,10,13-14H2,(H,33,38)/t22?,25-,26+,30?/m1/s1
• InChIKey: IWQPULVMROQYLD-XRFLLGRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-5-chloro-3'-(1H-indol-3-ylmethyl)-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'-(2H-1,3-benzodioxol-5-ylmethyl)-5-chloro-3'-(1H-indol-3-ylmethyl)-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: 164271193
• PubChem CID: 16405893

CALCULATED PROPERTIES

• Acid pKa: 12.4654455
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.1860254
• LogD (pH = 7.4): 2.9203146
• Log P: 3.6737518
• Molar Refractivity: 145.9824 cm^3
• Polarizability: 57.440037 Å^3
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds