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

• ChemBase ID: 212964
• Molecular Formular: C29H24BrN3O3
• Molecular Mass: 542.42316
• Monoisotopic Mass: 541.10010364
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1ccc(cc1)Br)CCC4)C(=O)Nc1c3cccc1C)C(=O)Nc1c2cccc1
• Canonical SMILES: Brc1ccc(cc1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1C
• InChI: InChI=1S/C29H24BrN3O3/c1-16-6-4-8-20-24(16)32-27(36)29(20)28(19-7-2-3-9-21(19)31-26(28)35)23(22-10-5-15-33(22)29)25(34)17-11-13-18(30)14-12-17/h2-4,6-9,11-14,22-23H,5,10,15H2,1H3,(H,31,35)(H,32,36)/t22-,23-,28+,29+/m0/s1
• InChIKey: BTTZRLPNQOHRLG-BYSIJJKSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268874
• PubChem CID: 16404775

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 10.902832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6158483
• LogD (pH = 7.4): 4.358206
• Log P: 4.9575496
• Molar Refractivity: 142.835 cm^3
• Polarizability: 53.460377 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds