(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(3-methoxypropyl)-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: 213716
• Molecular Formular: C27H28N4O4
• Molecular Mass: 472.53562
• Monoisotopic Mass: 472.2110554
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCCOC)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1C
• Canonical SMILES: COCCCN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cccc2C
• InChI: InChI=1S/C27H28N4O4/c1-15-7-5-9-18-23(15)29-26(34)27(18)22-21(24(32)31(25(22)33)11-6-12-35-2)20(30-27)13-16-14-28-19-10-4-3-8-17(16)19/h3-5,7-10,14,20-22,28,30H,6,11-13H2,1-2H3,(H,29,34)/t20?,21-,22+,27?/m1/s1
• InChIKey: XNWKQKJBUVKJBT-SIBQCDDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(3-methoxypropyl)-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)-3'-(1H-indol-3-ylmethyl)-5'-(3-methoxypropyl)-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: 164269626
• PubChem CID: 16405190

CALCULATED PROPERTIES

• Acid pKa: 12.606658
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.38896635
• LogD (pH = 7.4): 1.3335642
• Log P: 2.2484062
• Molar Refractivity: 131.7482 cm^3
• Polarizability: 51.489174 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds