methyl 2-[(3S,3'S,3'aS,6'aR)-3'-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: 197096
• Molecular Formular: C22H19N3O5
• Molecular Mass: 405.40336
• Monoisotopic Mass: 405.13247072
• SMILES: N1(C(=O)[C@H]2[C@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@H]2C)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C22H19N3O5/c1-11-16-17(22(24-11)13-8-4-5-9-14(13)23-21(22)29)19(27)25(18(16)26)15-10-6-3-7-12(15)20(28)30-2/h3-11,16-17,24H,1-2H3,(H,23,29)/t11-,16+,17-,22+/m0/s1
• InChIKey: OKISHOABKILAIY-MLDUYPQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3S,3'S,3'aS,6'aR)-3'-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: methyl 2-[(3S,3'S,3'aS,6'aR)-3'-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: 164253006
• PubChem CID: 7083887

CALCULATED PROPERTIES

• Acid pKa: 11.511788
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.74728966
• LogD (pH = 7.4): 0.9800616
• Log P: 1.6283476
• Molar Refractivity: 106.8955 cm^3
• Polarizability: 40.91901 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds