(3'aS,6'aR)-7-chloro-3'-(1H-indol-3-ylmethyl)-5-methyl-5'-(2-phenylethyl)-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: 212117
• Molecular Formular: C31H27ClN4O3
• Molecular Mass: 539.02408
• Monoisotopic Mass: 538.17716842
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2Cl)C
• Canonical SMILES: Cc1cc(Cl)c2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)Cc1c[nH]c3c1cccc3)C(=O)N2
• InChI: InChI=1S/C31H27ClN4O3/c1-17-13-21-27(22(32)14-17)34-30(39)31(21)26-25(24(35-31)15-19-16-33-23-10-6-5-9-20(19)23)28(37)36(29(26)38)12-11-18-7-3-2-4-8-18/h2-10,13-14,16,24-26,33,35H,11-12,15H2,1H3,(H,34,39)/t24?,25-,26+,31?/m1/s1
• InChIKey: DQDVMXAVIZOHDD-WNTIQRTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-7-chloro-3'-(1H-indol-3-ylmethyl)-5-methyl-5'-(2-phenylethyl)-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-methyl-5'-(2-phenylethyl)-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: 164268027
• PubChem CID: 16404263

CALCULATED PROPERTIES

• Acid pKa: 11.67741
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3294008
• LogD (pH = 7.4): 4.062843
• Log P: 4.852601
• Molar Refractivity: 150.0117 cm^3
• Polarizability: 58.58401 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds