(2'S,3S,3'S,10'bR)-2'-(2H-1,3-benzodioxole-5-carbonyl)-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: 193376
• Molecular Formular: C35H25BrN2O6
• Molecular Mass: 649.4868
• Monoisotopic Mass: 648.08959853
• SMILES: [C@@]12([C@@H]([C@H](N3[C@@H]1c1c(C=C3)cccc1)C(=O)c1cc(c(cc1)OC)Br)C(=O)c1cc3c(OCO3)cc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1Br)C(=O)[C@H]1N2C=Cc3c([C@@H]2[C@@]2([C@@H]1C(=O)c1ccc4c(c1)OCO4)C(=O)Nc1c2cccc1)cccc3
• InChI: InChI=1S/C35H25BrN2O6/c1-42-26-12-10-20(16-24(26)36)32(40)30-29(31(39)21-11-13-27-28(17-21)44-18-43-27)35(23-8-4-5-9-25(23)37-34(35)41)33-22-7-3-2-6-19(22)14-15-38(30)33/h2-17,29-30,33H,18H2,1H3,(H,37,41)/t29-,30-,33+,35+/m0/s1
• InChIKey: VYLGYHNAXHKLCC-CXNUKBDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,3S,3'S,10'bR)-2'-(2H-1,3-benzodioxole-5-carbonyl)-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'-(2H-1,3-benzodioxole-5-carbonyl)-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: 164249286
• PubChem CID: 16398076

CALCULATED PROPERTIES

• Acid pKa: 9.553365
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.4123516
• LogD (pH = 7.4): 5.842305
• Log P: 5.8556857
• Molar Refractivity: 167.5187 cm^3
• Polarizability: 63.488934 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds