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

• ChemBase ID: 193449
• Molecular Formular: C34H24Br2N2O4
• Molecular Mass: 684.37336
• Monoisotopic Mass: 682.01028126
• 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)Br)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1Br)C(=O)[C@H]1N2C=Cc3c([C@@H]2[C@@]2([C@@H]1C(=O)c1ccc(cc1)Br)C(=O)Nc1c2cccc1)cccc3
• InChI: InChI=1S/C34H24Br2N2O4/c1-42-27-15-12-21(18-25(27)36)31(40)29-28(30(39)20-10-13-22(35)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: HSADSDYULVQLDN-GGKJBDKJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249359
• PubChem CID: 16398100

CALCULATED PROPERTIES

• Acid pKa: 9.510354
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.502092
• LogD (pH = 7.4): 6.985225
• Log P: 7.0012045
• Molar Refractivity: 169.3746 cm^3
• Polarizability: 63.77054 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