methyl 2-[(3'aS,6'aR)-7-chloro-3'-(1H-indol-3-ylmethyl)-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: 215192
• Molecular Formular: C30H23ClN4O5
• Molecular Mass: 554.98042
• Monoisotopic Mass: 554.13569754
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4Cl)NC([C@H]2C1=O)Cc1c[nH]c2c1cccc2)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cccc2Cl
• InChI: InChI=1S/C30H23ClN4O5/c1-40-28(38)17-8-3-5-12-22(17)35-26(36)23-21(13-15-14-32-20-11-4-2-7-16(15)20)34-30(24(23)27(35)37)18-9-6-10-19(31)25(18)33-29(30)39/h2-12,14,21,23-24,32,34H,13H2,1H3,(H,33,39)/t21?,23-,24+,30?/m1/s1
• InChIKey: YCGSGWVEFHDMJF-QZOIOFRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3'aS,6'aR)-7-chloro-3'-(1H-indol-3-ylmethyl)-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-[(3'aS,6'aR)-7-chloro-3'-(1H-indol-3-ylmethyl)-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: 164271102
• PubChem CID: 16405815

CALCULATED PROPERTIES

• Acid pKa: 11.232628
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4851208
• LogD (pH = 7.4): 3.217784
• Log P: 3.9874806
• Molar Refractivity: 147.4058 cm^3
• Polarizability: 57.556496 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