ethyl 4-[(3R,3'S,3'aS,6'aR)-3'-benzyl-6-chloro-7-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: 210594
• Molecular Formular: C30H26ClN3O5
• Molecular Mass: 543.99754
• Monoisotopic Mass: 543.15609863
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)OCC)cc3)[C@@H](N2)Cc2ccccc2)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2Cc2ccccc2)C(=O)Nc2c1ccc(c2C)Cl
• InChI: InChI=1S/C30H26ClN3O5/c1-3-39-28(37)18-9-11-19(12-10-18)34-26(35)23-22(15-17-7-5-4-6-8-17)33-30(24(23)27(34)36)20-13-14-21(31)16(2)25(20)32-29(30)38/h4-14,22-24,33H,3,15H2,1-2H3,(H,32,38)/t22-,23+,24-,30-/m0/s1
• InChIKey: VHOYRWVXANMKGE-PUMORYBASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(3R,3'S,3'aS,6'aR)-3'-benzyl-6-chloro-7-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-[(3R,3'S,3'aS,6'aR)-3'-benzyl-6-chloro-7-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: 164266504
• PubChem CID: 16403378

CALCULATED PROPERTIES

• Acid pKa: 11.504656
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3183274
• LogD (pH = 7.4): 4.0504184
• Log P: 4.758948
• Molar Refractivity: 146.1091 cm^3
• Polarizability: 55.96362 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds