(3'aS,6'aR)-7-chloro-3'-(1H-indol-3-ylmethyl)-5'-(2-methoxyethyl)-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: 214452
• Molecular Formular: C25H23ClN4O4
• Molecular Mass: 478.92752
• Monoisotopic Mass: 478.14078292
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCOC)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: COCCN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cccc2Cl
• InChI: InChI=1S/C25H23ClN4O4/c1-34-10-9-30-22(31)19-18(11-13-12-27-17-8-3-2-5-14(13)17)29-25(20(19)23(30)32)15-6-4-7-16(26)21(15)28-24(25)33/h2-8,12,18-20,27,29H,9-11H2,1H3,(H,28,33)/t18?,19-,20+,25?/m1/s1
• InChIKey: ZRQRINDWSNDLFI-PXRUUTNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-7-chloro-3'-(1H-indol-3-ylmethyl)-5'-(2-methoxyethyl)-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)-7-chloro-3'-(1H-indol-3-ylmethyl)-5'-(2-methoxyethyl)-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: 164270362
• PubChem CID: 16405368

CALCULATED PROPERTIES

• Acid pKa: 11.539978
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.22428529
• LogD (pH = 7.4): 1.5095656
• Log P: 2.2790697
• Molar Refractivity: 126.6464 cm^3
• Polarizability: 49.77647 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds