(3'aS,6'aR)-5-chloro-3'-(1H-indol-3-ylmethyl)-5'-(4-methoxyphenyl)-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: 213095
• Molecular Formular: C30H25ClN4O4
• Molecular Mass: 540.9969
• Monoisotopic Mass: 540.15643298
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)C(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2C)Cl
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(Cl)cc2C
• InChI: InChI=1S/C30H25ClN4O4/c1-15-11-17(31)13-21-26(15)33-29(38)30(21)25-24(23(34-30)12-16-14-32-22-6-4-3-5-20(16)22)27(36)35(28(25)37)18-7-9-19(39-2)10-8-18/h3-11,13-14,23-25,32,34H,12H2,1-2H3,(H,33,38)/t23?,24-,25+,30?/m1/s1
• InChIKey: IEOHKQQNYBSAFG-VSSSQIRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5-chloro-3'-(1H-indol-3-ylmethyl)-5'-(4-methoxyphenyl)-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-chloro-3'-(1H-indol-3-ylmethyl)-5'-(4-methoxyphenyl)-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: 164269005
• PubChem CID: 16404850

CALCULATED PROPERTIES

• Acid pKa: 11.533643
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8260707
• LogD (pH = 7.4): 3.5589232
• Log P: 4.3397536
• Molar Refractivity: 146.8849 cm^3
• Polarizability: 57.387577 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds