2-[(3R,3'S,3'aS,6'aR)-5'-(4-bromophenyl)-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]-3'-yl]acetamide

• ChemBase ID: 201448
• Molecular Formular: C21H17BrN4O4
• Molecular Mass: 469.28808
• Monoisotopic Mass: 468.04331704
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)Br)[C@@H](N1)CC(=O)N)C(=O)Nc1c2cccc1
• Canonical SMILES: NC(=O)C[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)Br)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C21H17BrN4O4/c22-10-5-7-11(8-6-10)26-18(28)16-14(9-15(23)27)25-21(17(16)19(26)29)12-3-1-2-4-13(12)24-20(21)30/h1-8,14,16-17,25H,9H2,(H2,23,27)(H,24,30)/t14-,16+,17-,21-/m0/s1
• InChIKey: CYQDZXIVJYKOBF-CCFTVXDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,3'S,3'aS,6'aR)-5'-(4-bromophenyl)-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]-3'-yl]acetamide
• IUPAC Traditional name: 2-[(3R,3'S,3'aS,6'aR)-5'-(4-bromophenyl)-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]acetamide

Database IDs

• PubChem SID: 164257358
• PubChem CID: 6569795

CALCULATED PROPERTIES

• Acid pKa: 11.519375
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9072539
• LogD (pH = 7.4): 0.66094065
• Log P: 0.94486874
• Molar Refractivity: 110.3506 cm^3
• Polarizability: 42.396282 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds