(3'aS,6'aR)-5-chloro-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 214966
• Molecular Formular: C30H23ClN4O5
• Molecular Mass: 554.98042
• Monoisotopic Mass: 554.13569754
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCCO4)cc3)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)c1ccc3c(c1)OCCO3)Cc1c[nH]c3c1cccc3)C(=O)N2
• InChI: InChI=1S/C30H23ClN4O5/c31-16-5-7-21-19(12-16)30(29(38)33-21)26-25(22(34-30)11-15-14-32-20-4-2-1-3-18(15)20)27(36)35(28(26)37)17-6-8-23-24(13-17)40-10-9-39-23/h1-8,12-14,22,25-26,32,34H,9-11H2,(H,33,38)/t22?,25-,26+,30?/m1/s1
• InChIKey: FJMKGXIUJXDRSC-XRFLLGRSSA-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)-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)-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: 164270876
• PubChem CID: 16405625

CALCULATED PROPERTIES

• Acid pKa: 11.518165
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0103902
• LogD (pH = 7.4): 2.743551
• Log P: 3.497136
• Molar Refractivity: 146.3379 cm^3
• Polarizability: 57.428 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