ethyl 4-[(3'aS,6'aR)-5-chloro-3'-(1H-indol-3-ylmethyl)-7-methyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoate

• ChemBase ID: 215637
• Molecular Formular: C32H27ClN4O5
• Molecular Mass: 583.03358
• Monoisotopic Mass: 582.16699766
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)OCC)cc3)C(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2C)Cl
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(Cl)cc2C
• InChI: InChI=1S/C32H27ClN4O5/c1-3-42-30(40)17-8-10-20(11-9-17)37-28(38)25-24(13-18-15-34-23-7-5-4-6-21(18)23)36-32(26(25)29(37)39)22-14-19(33)12-16(2)27(22)35-31(32)41/h4-12,14-15,24-26,34,36H,3,13H2,1-2H3,(H,35,41)/t24?,25-,26+,32?/m1/s1
• InChIKey: YMVLMPZUCAGUQE-YZKOYDABSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(3'aS,6'aR)-5-chloro-3'-(1H-indol-3-ylmethyl)-7-methyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoate
• IUPAC Traditional name: ethyl 4-[(3'aS,6'aR)-5-chloro-3'-(1H-indol-3-ylmethyl)-7-methyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoate

Database IDs

• PubChem SID: 164271547
• PubChem CID: 16406206

CALCULATED PROPERTIES

• Acid pKa: 11.522911
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.344029
• LogD (pH = 7.4): 4.0768538
• Log P: 4.85771
• Molar Refractivity: 157.1956 cm^3
• Polarizability: 61.139286 Å^3
• Polar Surface Area: 120.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds