(2'S,3S,3'S,10'bR)-2'-benzoyl-3'-(3-bromo-4-methoxybenzoyl)-1,2,3',10'b-tetrahydro-2'H-spiro[indole-3,1'-pyrrolo[2,1-a]isoquinoline]-2-one

• ChemBase ID: 193052
• Molecular Formular: C34H25BrN2O4
• Molecular Mass: 605.4773
• Monoisotopic Mass: 604.09976929
• SMILES: [C@@]12([C@@H]([C@H](N3[C@@H]1c1c(C=C3)cccc1)C(=O)c1cc(c(cc1)OC)Br)C(=O)c1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1Br)C(=O)[C@H]1N2C=Cc3c([C@@H]2[C@@]2([C@@H]1C(=O)c1ccccc1)C(=O)Nc1c2cccc1)cccc3
• InChI: InChI=1S/C34H25BrN2O4/c1-41-27-16-15-22(19-25(27)35)31(39)29-28(30(38)21-10-3-2-4-11-21)34(24-13-7-8-14-26(24)36-33(34)40)32-23-12-6-5-9-20(23)17-18-37(29)32/h2-19,28-29,32H,1H3,(H,36,40)/t28-,29-,32+,34+/m0/s1
• InChIKey: GLCDHFYSOJXWLM-GGKJBDKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,3S,3'S,10'bR)-2'-benzoyl-3'-(3-bromo-4-methoxybenzoyl)-1,2,3',10'b-tetrahydro-2'H-spiro[indole-3,1'-pyrrolo[2,1-a]isoquinoline]-2-one
• IUPAC Traditional name: (2'S,3S,3'S,10'bR)-2'-benzoyl-3'-(3-bromo-4-methoxybenzoyl)-3',10'b-dihydro-1H,2'H-spiro[indole-3,1'-pyrrolo[2,1-a]isoquinoline]-2-one

Database IDs

• PubChem SID: 164248962
• PubChem CID: 16397987

CALCULATED PROPERTIES

• Acid pKa: 9.551164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.69085
• LogD (pH = 7.4): 6.2150006
• Log P: 6.232452
• Molar Refractivity: 161.7518 cm^3
• Polarizability: 60.965008 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds