(3'aS,6'aR)-5-chloro-3'-(1H-indol-3-ylmethyl)-5'-[(2-methoxyphenyl)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: 209021
• Molecular Formular: C30H25ClN4O4
• Molecular Mass: 540.9969
• Monoisotopic Mass: 540.15643298
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cc(cc4)Cl)NC([C@H]2C1=O)Cc1c[nH]c2c1cccc2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(Cl)cc2
• InChI: InChI=1S/C30H25ClN4O4/c1-39-24-9-5-2-6-16(24)15-35-27(36)25-23(12-17-14-32-21-8-4-3-7-19(17)21)34-30(26(25)28(35)37)20-13-18(31)10-11-22(20)33-29(30)38/h2-11,13-14,23,25-26,32,34H,12,15H2,1H3,(H,33,38)/t23?,25-,26+,30?/m1/s1
• InChIKey: JJKATDSZJFBADD-DXLHRVRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5-chloro-3'-(1H-indol-3-ylmethyl)-5'-[(2-methoxyphenyl)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-3'-(1H-indol-3-ylmethyl)-5'-[(2-methoxyphenyl)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: 164264931
• PubChem CID: 16402554

CALCULATED PROPERTIES

• Acid pKa: 12.465436
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4051207
• LogD (pH = 7.4): 3.1394098
• Log P: 3.892847
• Molar Refractivity: 146.6787 cm^3
• Polarizability: 57.479015 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