(3'aS,6'aR)-5'-benzyl-7-chloro-3'-(1H-indol-3-ylmethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase ID: 213428
• Molecular Formular: C29H23ClN4O3
• Molecular Mass: 510.97092
• Monoisotopic Mass: 510.1458683
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccccc3)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)[C@@H]2[C@H]1C(Cc1c[nH]c3c1cccc3)NC12C(=O)Nc2c1cccc2Cl
• InChI: InChI=1S/C29H23ClN4O3/c30-20-11-6-10-19-25(20)32-28(37)29(19)24-23(26(35)34(27(24)36)15-16-7-2-1-3-8-16)22(33-29)13-17-14-31-21-12-5-4-9-18(17)21/h1-12,14,22-24,31,33H,13,15H2,(H,32,37)/t22?,23-,24+,29?/m1/s1
• InChIKey: JWTWGSQETICJPA-WRWAZOQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-benzyl-7-chloro-3'-(1H-indol-3-ylmethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC Traditional name: (3'aS,6'aR)-5'-benzyl-7-chloro-3'-(1H-indol-3-ylmethyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

Database IDs

• PubChem SID: 164269338
• PubChem CID: 16405042

CALCULATED PROPERTIES

• Acid pKa: 11.539945
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5471764
• LogD (pH = 7.4): 3.2810273
• Log P: 4.0505185
• Molar Refractivity: 140.2155 cm^3
• Polarizability: 54.975536 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds