(3'aS,6'aR)-5'-benzyl-5-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: 211712
• 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(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)Cc1ccccc1)Cc1c[nH]c3c1cccc3)C(=O)N2
• InChI: InChI=1S/C29H23ClN4O3/c30-18-10-11-22-20(13-18)29(28(37)32-22)25-24(26(35)34(27(25)36)15-16-6-2-1-3-7-16)23(33-29)12-17-14-31-21-9-5-4-8-19(17)21/h1-11,13-14,23-25,31,33H,12,15H2,(H,32,37)/t23?,24-,25+,29?/m1/s1
• InChIKey: BMRYSESXNCXYHH-SIAIGSQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-benzyl-5-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-5-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: 164267622
• PubChem CID: 16404030

CALCULATED PROPERTIES

• Acid pKa: 12.4654455
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.562792
• LogD (pH = 7.4): 3.2970812
• Log P: 4.0505185
• Molar Refractivity: 140.2155 cm^3
• Polarizability: 54.958923 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