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

• ChemBase ID: 193265
• Molecular Formular: C34H24BrClN2O4
• Molecular Mass: 639.92236
• Monoisotopic Mass: 638.06079694
• 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)Cl)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1Br)C(=O)[C@H]1N2C=Cc3c([C@@H]2[C@@]2([C@@H]1C(=O)c1ccc(cc1)Cl)C(=O)Nc1c2cccc1)cccc3
• InChI: InChI=1S/C34H24BrClN2O4/c1-42-27-15-12-21(18-25(27)35)31(40)29-28(30(39)20-10-13-22(36)14-11-20)34(24-8-4-5-9-26(24)37-33(34)41)32-23-7-3-2-6-19(23)16-17-38(29)32/h2-18,28-29,32H,1H3,(H,37,41)/t28-,29-,32+,34+/m0/s1
• InChIKey: VAUGICQOAMRVEG-GGKJBDKJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249175
• PubChem CID: 16398046

CALCULATED PROPERTIES

• Acid pKa: 9.508101
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.3481855
• LogD (pH = 7.4): 6.820945
• Log P: 6.836497
• Molar Refractivity: 166.5566 cm^3
• Polarizability: 62.870255 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