(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(2-methoxyethyl)-5,7-dimethyl-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: 214012
• Molecular Formular: C27H28N4O4
• Molecular Mass: 472.53562
• Monoisotopic Mass: 472.2110554
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCOC)C(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: COCCN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(C)cc2C
• InChI: InChI=1S/C27H28N4O4/c1-14-10-15(2)23-18(11-14)27(26(34)29-23)22-21(24(32)31(25(22)33)8-9-35-3)20(30-27)12-16-13-28-19-7-5-4-6-17(16)19/h4-7,10-11,13,20-22,28,30H,8-9,12H2,1-3H3,(H,29,34)/t20?,21-,22+,27?/m1/s1
• InChIKey: KAMZZEXAJMOTQQ-SIBQCDDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(2-methoxyethyl)-5,7-dimethyl-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'-(2-methoxyethyl)-5,7-dimethyl-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: 164269922
• PubChem CID: 16405254

CALCULATED PROPERTIES

• Acid pKa: 12.8419075
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.047330752
• LogD (pH = 7.4): 1.7668434
• Log P: 2.7018678
• Molar Refractivity: 131.924 cm^3
• Polarizability: 51.411686 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds