(3R,3'S,3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(4-methoxyphenyl)-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: 208499
• Molecular Formular: C29H24N4O4
• Molecular Mass: 492.52526
• Monoisotopic Mass: 492.17975527
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)[C@@H](N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C29H24N4O4/c1-37-18-12-10-17(11-13-18)33-26(34)24-23(14-16-15-30-21-8-4-2-6-19(16)21)32-29(25(24)27(33)35)20-7-3-5-9-22(20)31-28(29)36/h2-13,15,23-25,30,32H,14H2,1H3,(H,31,36)/t23-,24+,25-,29-/m0/s1
• InChIKey: VUIFWAPGQXOTCO-JLMYGFKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(4-methoxyphenyl)-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: (3R,3'S,3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(4-methoxyphenyl)-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: 164264409
• PubChem CID: 16402277

CALCULATED PROPERTIES

• Acid pKa: 11.52751
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6100964
• LogD (pH = 7.4): 2.3352132
• Log P: 3.2222877
• Molar Refractivity: 137.0389 cm^3
• Polarizability: 53.760017 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds