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]phenyl acetate

• ChemBase ID: 215213
• Molecular Formular: C31H25ClN4O5
• Molecular Mass: 569.007
• Monoisotopic Mass: 568.1513476
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)cc3)C(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2C)Cl
• Canonical SMILES: CC(=O)Oc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(Cl)cc2C
• InChI: InChI=1S/C31H25ClN4O5/c1-15-11-18(32)13-22-27(15)34-30(40)31(22)26-25(24(35-31)12-17-14-33-23-6-4-3-5-21(17)23)28(38)36(29(26)39)19-7-9-20(10-8-19)41-16(2)37/h3-11,13-14,24-26,33,35H,12H2,1-2H3,(H,34,40)/t24?,25-,26+,31?/m1/s1
• InChIKey: XZAAUWRCFUWEIW-WNTIQRTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]phenyl acetate
• IUPAC Traditional name: 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]phenyl acetate

Database IDs

• PubChem SID: 164271123
• PubChem CID: 16405835

CALCULATED PROPERTIES

• Acid pKa: 11.5322485
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5910032
• LogD (pH = 7.4): 3.323852
• Log P: 4.104686
• Molar Refractivity: 151.5541 cm^3
• Polarizability: 59.307236 Å^3
• Polar Surface Area: 120.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds