(1'S,2'S,3R,3'aR)-1'-acetyl-2'-(furan-2-carbonyl)-7'-methyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 205941
• Molecular Formular: C27H22N2O4
• Molecular Mass: 438.47458
• Monoisotopic Mass: 438.15795719
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3ccc(c1)C)C(=O)C)C(=O)c1occc1)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)C)[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1ccco1
• InChI: InChI=1S/C27H22N2O4/c1-15-9-11-20-17(14-15)10-12-22-27(18-6-3-4-7-19(18)28-26(27)32)23(24(16(2)30)29(20)22)25(31)21-8-5-13-33-21/h3-14,22-24H,1-2H3,(H,28,32)/t22-,23+,24-,27-/m1/s1
• InChIKey: WTJYADYSJSWCDT-JPYYHWIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-acetyl-2'-(furan-2-carbonyl)-7'-methyl-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,3R,3'aR)-1'-acetyl-2'-(furan-2-carbonyl)-7'-methyl-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164261851
• PubChem CID: 16401485

CALCULATED PROPERTIES

• Acid pKa: 7.42064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1585064
• LogD (pH = 7.4): 3.8760984
• Log P: 4.1636477
• Molar Refractivity: 126.1883 cm^3
• Polarizability: 46.671936 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds