ethyl 4-[(3'aS,6'aR)-3'-(carbamoylmethyl)-5-chloro-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: 210289
• Molecular Formular: C24H21ClN4O6
• Molecular Mass: 496.89974
• Monoisotopic Mass: 496.11496209
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)OCC)cc3)C(N2)CC(=O)N)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CC(=O)N)C(=O)Nc2c1cc(Cl)cc2
• InChI: InChI=1S/C24H21ClN4O6/c1-2-35-22(33)11-3-6-13(7-4-11)29-20(31)18-16(10-17(26)30)28-24(19(18)21(29)32)14-9-12(25)5-8-15(14)27-23(24)34/h3-9,16,18-19,28H,2,10H2,1H3,(H2,26,30)(H,27,34)/t16?,18-,19+,24?/m1/s1
• InChIKey: GTSCOLQJGCZSNV-VETPGCHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(3'aS,6'aR)-3'-(carbamoylmethyl)-5-chloro-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'-(carbamoylmethyl)-5-chloro-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: 164266199
• PubChem CID: 16403219

CALCULATED PROPERTIES

• Acid pKa: 11.508026
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.56662965
• LogD (pH = 7.4): 0.92312753
• Log P: 1.1404457
• Molar Refractivity: 124.3065 cm^3
• Polarizability: 47.77177 Å^3
• Polar Surface Area: 147.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds