(1'S,2'R,3R,3'aS)-1'-acetyl-7'-chloro-2'-(4-methoxybenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 191346
• Molecular Formular: C29H23ClN2O4
• Molecular Mass: 498.95692
• Monoisotopic Mass: 498.13463491
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3ccc(c1)Cl)C(=O)C)C(=O)c1ccc(cc1)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)[C@H]1[C@@H](C(=O)C)N2[C@H]([C@]31C(=O)Nc1c3cccc1)C=Cc1c2ccc(c1)Cl
• InChI: InChI=1S/C29H23ClN2O4/c1-16(33)26-25(27(34)17-7-11-20(36-2)12-8-17)29(21-5-3-4-6-22(21)31-28(29)35)24-14-9-18-15-19(30)10-13-23(18)32(24)26/h3-15,24-26H,1-2H3,(H,31,35)/t24-,25+,26+,29+/m0/s1
• InChIKey: KODSWGCCEZKECY-YIPGRGJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,3R,3'aS)-1'-acetyl-7'-chloro-2'-(4-methoxybenzoyl)-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'R,3R,3'aS)-1'-acetyl-7'-chloro-2'-(4-methoxybenzoyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164247256
• PubChem CID: 16397646

CALCULATED PROPERTIES

• Acid pKa: 9.332348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.0362897
• LogD (pH = 7.4): 5.0313478
• Log P: 5.036353
• Molar Refractivity: 140.0242 cm^3
• Polarizability: 52.409374 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds