(3'aS,6'aR)-7-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: 214762
• 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(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: COc1cc(CCN2C(=O)[C@H]3[C@@H](C2=O)C2(NC3Cc3c[nH]c4c3cccc4)C(=O)Nc3c2cccc3Cl)ccc1OC
• InChI: InChI=1S/C32H29ClN4O5/c1-41-24-11-10-17(14-25(24)42-2)12-13-37-29(38)26-23(15-18-16-34-22-9-4-3-6-19(18)22)36-32(27(26)30(37)39)20-7-5-8-21(33)28(20)35-31(32)40/h3-11,14,16,23,26-27,34,36H,12-13,15H2,1-2H3,(H,35,40)/t23?,26-,27+,32?/m1/s1
• InChIKey: ZOTNKMUIYSXUSK-GFVZCSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-7-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)-7-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: 164270672
• PubChem CID: 16405440

CALCULATED PROPERTIES

• Acid pKa: 11.540002
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5204813
• LogD (pH = 7.4): 3.2543323
• Log P: 4.023837
• Molar Refractivity: 157.8969 cm^3
• Polarizability: 61.86303 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