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

• ChemBase ID: 193540
• Molecular Formular: C39H35BrN2O4
• Molecular Mass: 675.6102
• Monoisotopic Mass: 674.17801961
• 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)CCCCC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCCCCc1ccc(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/C39H35BrN2O4/c1-3-4-5-10-24-15-17-26(18-16-24)35(43)33-34(36(44)27-19-20-32(46-2)30(40)23-27)42-22-21-25-11-6-7-12-28(25)37(42)39(33)29-13-8-9-14-31(29)41-38(39)45/h6-9,11-23,33-34,37H,3-5,10H2,1-2H3,(H,41,45)/t33-,34-,37+,39+/m0/s1
• InChIKey: HKRWIOYEVYUYMU-LTBWJRBPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249450
• PubChem CID: 16398130

CALCULATED PROPERTIES

• Acid pKa: 9.675484
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 7.969304
• LogD (pH = 7.4): 8.507109
• Log P: 8.524148
• Molar Refractivity: 185.197 cm^3
• Polarizability: 70.0745 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds