(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(4-methoxyphenyl)-6,7-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: 212999
• Molecular Formular: C31H28N4O4
• Molecular Mass: 520.57842
• Monoisotopic Mass: 520.2110554
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)C(N2)Cc2c[nH]c3c2cccc3)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C31H28N4O4/c1-16-8-13-22-27(17(16)2)33-30(38)31(22)26-25(24(34-31)14-18-15-32-23-7-5-4-6-21(18)23)28(36)35(29(26)37)19-9-11-20(39-3)12-10-19/h4-13,15,24-26,32,34H,14H2,1-3H3,(H,33,38)/t24?,25-,26+,31?/m1/s1
• InChIKey: AQAXVSXRTIGQKY-WNTIQRTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(4-methoxyphenyl)-6,7-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'-(4-methoxyphenyl)-6,7-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: 164268909
• PubChem CID: 16404794

CALCULATED PROPERTIES

• Acid pKa: 11.539923
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5849262
• LogD (pH = 7.4): 3.3013287
• Log P: 4.2491302
• Molar Refractivity: 147.1213 cm^3
• Polarizability: 57.290318 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds