(3'aS,6'aR)-6-chloro-3'-(1H-indol-3-ylmethyl)-5'-[(2-methoxyphenyl)methyl]-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: 213097
• Molecular Formular: C31H27ClN4O4
• Molecular Mass: 555.02348
• Monoisotopic Mass: 554.17208304
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3c(OC)cccc3)C(N2)Cc2c[nH]c3c2cccc3)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: COc1ccccc1CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1ccc(c2C)Cl
• InChI: InChI=1S/C31H27ClN4O4/c1-16-21(32)12-11-20-27(16)34-30(39)31(20)26-25(23(35-31)13-18-14-33-22-9-5-4-8-19(18)22)28(37)36(29(26)38)15-17-7-3-6-10-24(17)40-2/h3-12,14,23,25-26,33,35H,13,15H2,1-2H3,(H,34,39)/t23?,25-,26+,31?/m1/s1
• InChIKey: DKJGVCSNCFDAPO-HDSAAQIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-6-chloro-3'-(1H-indol-3-ylmethyl)-5'-[(2-methoxyphenyl)methyl]-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)-6-chloro-3'-(1H-indol-3-ylmethyl)-5'-[(2-methoxyphenyl)methyl]-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: 164269007
• PubChem CID: 16404852

CALCULATED PROPERTIES

• Acid pKa: 12.404187
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.858676
• LogD (pH = 7.4): 3.591188
• Log P: 4.4062686
• Molar Refractivity: 151.7199 cm^3
• Polarizability: 59.24609 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds