(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5-methyl-5'-phenyl-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: 212109
• Molecular Formular: C29H24N4O3
• Molecular Mass: 476.52586
• Monoisotopic Mass: 476.18484065
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccccc3)C(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)c1ccccc1)Cc1c[nH]c3c1cccc3)C(=O)N2
• InChI: InChI=1S/C29H24N4O3/c1-16-11-12-22-20(13-16)29(28(36)31-22)25-24(26(34)33(27(25)35)18-7-3-2-4-8-18)23(32-29)14-17-15-30-21-10-6-5-9-19(17)21/h2-13,15,23-25,30,32H,14H2,1H3,(H,31,36)/t23?,24-,25+,29?/m1/s1
• InChIKey: OPXHLGNYZGUKKP-SIAIGSQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5-methyl-5'-phenyl-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)-3'-(1H-indol-3-ylmethyl)-5-methyl-5'-phenyl-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: 164268019
• PubChem CID: 16404256

CALCULATED PROPERTIES

• Acid pKa: 11.545418
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2637304
• LogD (pH = 7.4): 2.9863248
• Log P: 3.8933804
• Molar Refractivity: 135.6169 cm^3
• Polarizability: 53.015114 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds