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

• ChemBase ID: 192875
• Molecular Formular: C35H27BrN2O5
• Molecular Mass: 635.50328
• Monoisotopic Mass: 634.11033397
• SMILES: [C@@]12([C@@H]([C@H](N3[C@@H]1c1c(C=C3)cccc1)C(=O)c1cc(c(cc1)OC)Br)C(=O)c1ccc(cc1)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)[C@@H]1[C@@H](C(=O)c2ccc(c(c2)Br)OC)N2[C@@H]([C@@]31C(=O)Nc1c3cccc1)c1ccccc1C=C2
• InChI: InChI=1S/C35H27BrN2O5/c1-42-23-14-11-21(12-15-23)31(39)29-30(32(40)22-13-16-28(43-2)26(36)19-22)38-18-17-20-7-3-4-8-24(20)33(38)35(29)25-9-5-6-10-27(25)37-34(35)41/h3-19,29-30,33H,1-2H3,(H,37,41)/t29-,30-,33+,35+/m0/s1
• InChIKey: PBIYYDBALCBOSS-CXNUKBDRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248785
• PubChem CID: 16397938

CALCULATED PROPERTIES

• Acid pKa: 9.730194
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.5701227
• LogD (pH = 7.4): 6.0602965
• Log P: 6.074781
• Molar Refractivity: 168.215 cm^3
• Polarizability: 63.50078 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds