(3'aS,6'aR)-5-chloro-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-3'-(1H-indol-3-ylmethyl)-7-methyl-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: 215062
• Molecular Formular: C31H25ClN4O5
• Molecular Mass: 569.007
• Monoisotopic Mass: 568.1513476
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCCO4)cc3)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)c1ccc3c(c1)OCCO3)Cc1c[nH]c3c1cccc3)C(=O)N2
• InChI: InChI=1S/C31H25ClN4O5/c1-15-10-17(32)12-20-27(15)34-30(39)31(20)26-25(22(35-31)11-16-14-33-21-5-3-2-4-19(16)21)28(37)36(29(26)38)18-6-7-23-24(13-18)41-9-8-40-23/h2-7,10,12-14,22,25-26,33,35H,8-9,11H2,1H3,(H,34,39)/t22?,25-,26+,31?/m1/s1
• InChIKey: XWGPXGCFZNGUDZ-IXVHICNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5-chloro-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-3'-(1H-indol-3-ylmethyl)-7-methyl-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-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-3'-(1H-indol-3-ylmethyl)-7-methyl-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: 164270972
• PubChem CID: 16405706

CALCULATED PROPERTIES

• Acid pKa: 11.529583
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4968753
• LogD (pH = 7.4): 3.2297173
• Log P: 4.0105577
• Molar Refractivity: 151.3791 cm^3
• Polarizability: 59.190754 Å^3
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds