(1'S,2'S,3S)-1',2'-dibenzoyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 193501
• Molecular Formular: C33H24N2O3
• Molecular Mass: 496.55526
• Monoisotopic Mass: 496.17869264
• SMILES: [C@@]12([C@@H]([C@H](N3C1C=Cc1c3cccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C([C@H]1N2c3ccccc3C=CC2[C@@]2([C@@H]1C(=O)c1ccccc1)C(=O)Nc1c2cccc1)c1ccccc1
• InChI: InChI=1S/C33H24N2O3/c36-30(22-12-3-1-4-13-22)28-29(31(37)23-14-5-2-6-15-23)35-26-18-10-7-11-21(26)19-20-27(35)33(28)24-16-8-9-17-25(24)34-32(33)38/h1-20,27-29H,(H,34,38)/t27?,28-,29-,33-/m0/s1
• InChIKey: LZPNAGTYXKAKMS-XYDKXAKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3S)-1',2'-dibenzoyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one
• IUPAC Traditional name: (1'S,2'S,3S)-1',2'-dibenzoyl-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164249411
• PubChem CID: 16398117

CALCULATED PROPERTIES

• Acid pKa: 9.612485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.0145597
• LogD (pH = 7.4): 6.01196
• Log P: 6.014593
• Molar Refractivity: 149.0222 cm^3
• Polarizability: 55.78409 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds