(3'aS,6'aR)-5'-butyl-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: 214205
• Molecular Formular: C26H25ClN4O3
• Molecular Mass: 476.9547
• Monoisotopic Mass: 476.16151836
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCCC)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: CCCCN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cccc2Cl
• InChI: InChI=1S/C26H25ClN4O3/c1-2-3-11-31-23(32)20-19(12-14-13-28-18-10-5-4-7-15(14)18)30-26(21(20)24(31)33)16-8-6-9-17(27)22(16)29-25(26)34/h4-10,13,19-21,28,30H,2-3,11-12H2,1H3,(H,29,34)/t19?,20-,21+,26?/m1/s1
• InChIKey: XAHYQSZXMCHSLW-FTUOTLPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-butyl-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'-butyl-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: 164270115
• PubChem CID: 16405302

CALCULATED PROPERTIES

• Acid pKa: 11.540006
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1465884
• LogD (pH = 7.4): 2.8804395
• Log P: 3.6499443
• Molar Refractivity: 129.4765 cm^3
• Polarizability: 50.91089 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds