(3S,3'S,3'aS,6'aR)-5'-(3-bromophenyl)-3'-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: 198208
• Molecular Formular: C20H16BrN3O3
• Molecular Mass: 426.26334
• Monoisotopic Mass: 425.03750339
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc(Br)ccc3)[C@@H](N1)C)C(=O)Nc1c2cccc1
• Canonical SMILES: Brc1cccc(c1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@H]2C)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C20H16BrN3O3/c1-10-15-16(18(26)24(17(15)25)12-6-4-5-11(21)9-12)20(23-10)13-7-2-3-8-14(13)22-19(20)27/h2-10,15-16,23H,1H3,(H,22,27)/t10-,15+,16-,20+/m0/s1
• InChIKey: ZMTXRLGMIGKSIN-KXDDBMSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'S,3'aS,6'aR)-5'-(3-bromophenyl)-3'-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: (3S,3'S,3'aS,6'aR)-5'-(3-bromophenyl)-3'-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: 164254118
• PubChem CID: 16399129

CALCULATED PROPERTIES

• Acid pKa: 11.534507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.017982712
• LogD (pH = 7.4): 1.7453899
• Log P: 2.3936234
• Molar Refractivity: 102.493 cm^3
• Polarizability: 39.266052 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds