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

• ChemBase ID: 192755
• Molecular Formular: C27H22N2O5
• Molecular Mass: 454.47398
• Monoisotopic Mass: 454.15287181
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3ccc(c1)OC)C(=O)C)C(=O)c1occc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)C)[C@@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1ccco1
• InChI: InChI=1S/C27H22N2O5/c1-15(30)24-23(25(31)21-8-5-13-34-21)27(18-6-3-4-7-19(18)28-26(27)32)22-12-9-16-14-17(33-2)10-11-20(16)29(22)24/h3-14,22-24H,1-2H3,(H,28,32)/t22-,23+,24+,27+/m0/s1
• InChIKey: ZILJQYFVSJHHBV-ZOJNDGCKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248665
• PubChem CID: 16397911

CALCULATED PROPERTIES

• Acid pKa: 7.420639
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.487414
• LogD (pH = 7.4): 3.2050054
• Log P: 3.4925551
• Molar Refractivity: 127.6103 cm^3
• Polarizability: 47.43696 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds