ethyl 4-[(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5-methyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoate

• ChemBase ID: 211508
• Molecular Formular: C32H28N4O5
• Molecular Mass: 548.58852
• Monoisotopic Mass: 548.20597002
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)OCC)cc3)C(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(C)cc2
• InChI: InChI=1S/C32H28N4O5/c1-3-41-30(39)18-9-11-20(12-10-18)36-28(37)26-25(15-19-16-33-23-7-5-4-6-21(19)23)35-32(27(26)29(36)38)22-14-17(2)8-13-24(22)34-31(32)40/h4-14,16,25-27,33,35H,3,15H2,1-2H3,(H,34,40)/t25?,26-,27+,32?/m1/s1
• InChIKey: BQISCCZYILXTSA-XKOGGIFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5-methyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoate
• IUPAC Traditional name: ethyl 4-[(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5-methyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoate

Database IDs

• PubChem SID: 164267418
• PubChem CID: 16403907

CALCULATED PROPERTIES

• Acid pKa: 11.538681
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6240171
• LogD (pH = 7.4): 3.3465936
• Log P: 4.2536654
• Molar Refractivity: 152.3908 cm^3
• Polarizability: 59.267075 Å^3
• Polar Surface Area: 120.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds