methyl 2-[(3R,3'S,3'aS,6'aR)-3'-benzyl-6-chloro-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: 210001
• Molecular Formular: C29H24ClN3O5
• Molecular Mass: 529.97096
• Monoisotopic Mass: 529.14044856
• SMILES: N1(C(=O)[C@H]2[C@]3(c4c(NC3=O)c(c(cc4)Cl)C)N[C@H]([C@H]2C1=O)Cc1ccccc1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2Cc2ccccc2)C(=O)Nc2c1ccc(c2C)Cl
• InChI: InChI=1S/C29H24ClN3O5/c1-15-19(30)13-12-18-24(15)31-28(37)29(18)23-22(20(32-29)14-16-8-4-3-5-9-16)25(34)33(26(23)35)21-11-7-6-10-17(21)27(36)38-2/h3-13,20,22-23,32H,14H2,1-2H3,(H,31,37)/t20-,22+,23-,29-/m0/s1
• InChIKey: IOSRRQIAKBTPCU-XKKSJELASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3R,3'S,3'aS,6'aR)-3'-benzyl-6-chloro-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: methyl 2-[(3R,3'S,3'aS,6'aR)-3'-benzyl-6-chloro-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: 164265911
• PubChem CID: 6574357

CALCULATED PROPERTIES

• Acid pKa: 11.486879
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9615228
• LogD (pH = 7.4): 3.6935656
• Log P: 4.40214
• Molar Refractivity: 141.3605 cm^3
• Polarizability: 54.129967 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds