(3'aS,6'aR)-5'-(4-acetylphenyl)-5-chloro-3'-(1H-indol-3-ylmethyl)-7-methyl-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: 215432
• Molecular Formular: C31H25ClN4O4
• Molecular Mass: 553.0076
• Monoisotopic Mass: 552.15643298
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)C)cc3)C(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2C)Cl
• Canonical SMILES: Clc1cc(C)c2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)c1ccc(cc1)C(=O)C)Cc1c[nH]c3c1cccc3)C(=O)N2
• InChI: InChI=1S/C31H25ClN4O4/c1-15-11-19(32)13-22-27(15)34-30(40)31(22)26-25(24(35-31)12-18-14-33-23-6-4-3-5-21(18)23)28(38)36(29(26)39)20-9-7-17(8-10-20)16(2)37/h3-11,13-14,24-26,33,35H,12H2,1-2H3,(H,34,40)/t24?,25-,26+,31?/m1/s1
• InChIKey: YWRRMKCECVYWLV-WNTIQRTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-(4-acetylphenyl)-5-chloro-3'-(1H-indol-3-ylmethyl)-7-methyl-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'-(4-acetylphenyl)-5-chloro-3'-(1H-indol-3-ylmethyl)-7-methyl-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: 164271342
• PubChem CID: 16406022

CALCULATED PROPERTIES

• Acid pKa: 11.525373
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6241032
• LogD (pH = 7.4): 3.3557537
• Log P: 4.055073
• Molar Refractivity: 150.8245 cm^3
• Polarizability: 58.605125 Å^3
• Polar Surface Area: 111.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds