(3'aS,6'aR)-5-chloro-5'-[2-(3,4-dimethoxyphenyl)ethyl]-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: 214985
• Molecular Formular: C32H29ClN4O5
• Molecular Mass: 585.04946
• Monoisotopic Mass: 584.18264773
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3cc(c(cc3)OC)OC)C(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: COc1cc(CCN2C(=O)[C@H]3[C@@H](C2=O)C2(NC3Cc3c[nH]c4c3cccc4)C(=O)Nc3c2cc(Cl)cc3)ccc1OC
• InChI: InChI=1S/C32H29ClN4O5/c1-41-25-10-7-17(13-26(25)42-2)11-12-37-29(38)27-24(14-18-16-34-22-6-4-3-5-20(18)22)36-32(28(27)30(37)39)21-15-19(33)8-9-23(21)35-31(32)40/h3-10,13,15-16,24,27-28,34,36H,11-12,14H2,1-2H3,(H,35,40)/t24?,27-,28+,32?/m1/s1
• InChIKey: QBBOEJJIFLLBIH-GTEIALQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5-chloro-5'-[2-(3,4-dimethoxyphenyl)ethyl]-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-(3,4-dimethoxyphenyl)ethyl]-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: 164270895
• PubChem CID: 16405643

CALCULATED PROPERTIES

• Acid pKa: 12.465902
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5360968
• LogD (pH = 7.4): 3.2703862
• Log P: 4.023837
• Molar Refractivity: 157.8969 cm^3
• Polarizability: 61.8466 Å^3
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds