(2'S,3R,3'S,7'aS)-2'-(4-bromobenzoyl)-7''-chloro-5''-methyl-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: 212875
• Molecular Formular: C29H23BrClN3O3
• Molecular Mass: 576.86822
• Monoisotopic Mass: 575.06113129
• SMILES: [C@]12([C@@H]([C@@]3(N4[C@H]1CCC4)C(=O)Nc1c3cc(cc1Cl)C)C(=O)c1ccc(cc1)Br)C(=O)Nc1c2cccc1
• Canonical SMILES: Brc1ccc(cc1)C(=O)[C@@H]1[C@]2(C(=O)Nc3c2cc(C)cc3Cl)N2[C@H]([C@]31C(=O)Nc1c3cccc1)CCC2
• InChI: InChI=1S/C29H23BrClN3O3/c1-15-13-19-23(20(31)14-15)33-27(37)29(19)25(24(35)16-8-10-17(30)11-9-16)28(22-7-4-12-34(22)29)18-5-2-3-6-21(18)32-26(28)36/h2-3,5-6,8-11,13-14,22,25H,4,7,12H2,1H3,(H,32,36)(H,33,37)/t22-,25-,28+,29+/m0/s1
• InChIKey: ZUEMIEDFYRIAHR-JMBFNUQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,3R,3'S,7'aS)-2'-(4-bromobenzoyl)-7''-chloro-5''-methyl-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'S,3R,3'S,7'aS)-2'-(4-bromobenzoyl)-7''-chloro-5''-methyl-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: 164268785
• PubChem CID: 16404719

CALCULATED PROPERTIES

• Acid pKa: 9.01112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9057603
• LogD (pH = 7.4): 5.2512646
• Log P: 5.561594
• Molar Refractivity: 147.6398 cm^3
• Polarizability: 55.38871 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