(3'aS,6'aR)-5-chloro-3'-(1H-indol-3-ylmethyl)-7-methyl-5'-phenyl-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: 212640
• Molecular Formular: C29H23ClN4O3
• Molecular Mass: 510.97092
• Monoisotopic Mass: 510.1458683
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccccc3)C(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2C)Cl
• Canonical SMILES: Clc1cc(C)c2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)c1ccccc1)Cc1c[nH]c3c1cccc3)C(=O)N2
• InChI: InChI=1S/C29H23ClN4O3/c1-15-11-17(30)13-20-25(15)32-28(37)29(20)24-23(26(35)34(27(24)36)18-7-3-2-4-8-18)22(33-29)12-16-14-31-21-10-6-5-9-19(16)21/h2-11,13-14,22-24,31,33H,12H2,1H3,(H,32,37)/t22?,23-,24+,29?/m1/s1
• InChIKey: AIYXPECHDHQTHQ-WRWAZOQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5-chloro-3'-(1H-indol-3-ylmethyl)-7-methyl-5'-phenyl-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-chloro-3'-(1H-indol-3-ylmethyl)-7-methyl-5'-phenyl-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: 164268550
• PubChem CID: 16404574

CALCULATED PROPERTIES

• Acid pKa: 11.529498
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9837428
• LogD (pH = 7.4): 3.7165844
• Log P: 4.497425
• Molar Refractivity: 140.4217 cm^3
• Polarizability: 54.867474 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds