(2'S,3S,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(2,5-dimethoxybenzoyl)-1,2,3',10'b-tetrahydro-2'H-spiro[indole-3,1'-pyrrolo[2,1-a]isoquinoline]-2-one

• ChemBase ID: 193430
• Molecular Formular: C36H29BrN2O6
• Molecular Mass: 665.52926
• Monoisotopic Mass: 664.12089866
• SMILES: [C@@]12([C@@H]([C@H](N3[C@@H]1c1c(C=C3)cccc1)C(=O)c1cc(c(cc1)OC)Br)C(=O)c1c(ccc(c1)OC)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)[C@@H]1[C@@H](C(=O)c2ccc(c(c2)Br)OC)N2[C@@H]([C@@]31C(=O)Nc1c3cccc1)c1ccccc1C=C2)OC
• InChI: InChI=1S/C36H29BrN2O6/c1-43-22-13-15-28(44-2)24(19-22)33(41)30-31(32(40)21-12-14-29(45-3)26(37)18-21)39-17-16-20-8-4-5-9-23(20)34(39)36(30)25-10-6-7-11-27(25)38-35(36)42/h4-19,30-31,34H,1-3H3,(H,38,42)/t30-,31-,34+,36+/m0/s1
• InChIKey: PFRNTJVVRBOVKC-UOWMXVQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,3S,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(2,5-dimethoxybenzoyl)-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)-3'-(3-bromo-4-methoxybenzoyl)-2'-(2,5-dimethoxybenzoyl)-3',10'b-dihydro-1H,2'H-spiro[indole-3,1'-pyrrolo[2,1-a]isoquinoline]-2-one

Database IDs

• PubChem SID: 164249340
• PubChem CID: 16398094

CALCULATED PROPERTIES

• Acid pKa: 8.919621
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.5469418
• LogD (pH = 7.4): 5.894499
• Log P: 5.9171095
• Molar Refractivity: 174.6782 cm^3
• Polarizability: 66.04178 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds