methyl 2-[(3S,3'aS,6'aR)-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: 200165
• Molecular Formular: C21H17N3O5
• Molecular Mass: 391.37678
• Monoisotopic Mass: 391.11682066
• SMILES: N1(C(=O)[C@H]2[C@]3(C(=O)Nc4c3cccc4)NC[C@H]2C1=O)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(NC2)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C21H17N3O5/c1-29-19(27)11-6-2-5-9-15(11)24-17(25)12-10-22-21(16(12)18(24)26)13-7-3-4-8-14(13)23-20(21)28/h2-9,12,16,22H,10H2,1H3,(H,23,28)/t12-,16+,21-/m1/s1
• InChIKey: ZQOXCVLITRJJFF-PTPDTQQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3S,3'aS,6'aR)-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'aS,6'aR)-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: 164256075
• PubChem CID: 11875294

CALCULATED PROPERTIES

• Acid pKa: 11.575129
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0991074
• LogD (pH = 7.4): 0.620077
• Log P: 1.2117726
• Molar Refractivity: 102.4767 cm^3
• Polarizability: 39.08606 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds