methyl 2-[(3R,3'S,3'aS,6'aR)-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: 209285
• Molecular Formular: C30H24N4O5
• Molecular Mass: 520.53536
• Monoisotopic Mass: 520.17466989
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([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)[C@]1(N[C@H]2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C30H24N4O5/c1-39-28(37)18-9-3-7-13-23(18)34-26(35)24-22(14-16-15-31-20-11-5-2-8-17(16)20)33-30(25(24)27(34)36)19-10-4-6-12-21(19)32-29(30)38/h2-13,15,22,24-25,31,33H,14H2,1H3,(H,32,38)/t22-,24+,25-,30-/m0/s1
• InChIKey: BTUKPVJEUJJZPY-NVNPJPSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3R,3'S,3'aS,6'aR)-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-[(3R,3'S,3'aS,6'aR)-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: 164265195
• PubChem CID: 16402699

CALCULATED PROPERTIES

• Acid pKa: 11.498927
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7712526
• LogD (pH = 7.4): 2.4962897
• Log P: 3.383436
• Molar Refractivity: 142.601 cm^3
• Polarizability: 55.664875 Å^3
• Polar Surface Area: 120.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds