2'-(4-bromobenzoyl)-5''-chloro-1,1'',2,2'',5',6',7',7'a-octahydro-2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione

• ChemBase ID: 199999
• Molecular Formular: C28H21BrClN3O3
• Molecular Mass: 562.84164
• Monoisotopic Mass: 561.04548123
• SMILES: C12(C(C3(N4C1CCC4)C(=O)Nc1c3cc(cc1)Cl)C(=O)c1ccc(cc1)Br)C(=O)Nc1c2cccc1
• Canonical SMILES: Brc1ccc(cc1)C(=O)C1C2(C(=O)Nc3c2cc(Cl)cc3)N2C(C31C(=O)Nc1c3cccc1)CCC2
• InChI: InChI=1S/C28H21BrClN3O3/c29-16-9-7-15(8-10-16)23(34)24-27(18-4-1-2-5-20(18)31-25(27)35)22-6-3-13-33(22)28(24)19-14-17(30)11-12-21(19)32-26(28)36/h1-2,4-5,7-12,14,22,24H,3,6,13H2,(H,31,35)(H,32,36)
• InChIKey: PNDSHIATOJKPKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-(4-bromobenzoyl)-5''-chloro-1,1'',2,2'',5',6',7',7'a-octahydro-2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione
• IUPAC Traditional name: 2'-(4-bromobenzoyl)-5''-chloro-5',6',7',7'a-tetrahydro-1H,1''H,2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione

Database IDs

• PubChem SID: 164255909
• PubChem CID: 4221391

CALCULATED PROPERTIES

• Acid pKa: 8.946923
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.526541
• LogD (pH = 7.4): 4.793378
• Log P: 5.048173
• Molar Refractivity: 142.5986 cm^3
• Polarizability: 53.617302 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds