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

• ChemBase ID: 201317
• Molecular Formular: C28H23N3O4
• Molecular Mass: 465.49992
• Monoisotopic Mass: 465.16885623
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3ccc(c1)OC)C(=O)C)C(=O)c1cnccc1)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)c1cccnc1
• InChI: InChI=1S/C28H23N3O4/c1-16(32)25-24(26(33)18-6-5-13-29-15-18)28(20-7-3-4-8-21(20)30-27(28)34)23-12-9-17-14-19(35-2)10-11-22(17)31(23)25/h3-15,23-25H,1-2H3,(H,30,34)/t23-,24+,25-,28-/m1/s1
• InChIKey: OSDYQSLUUNTVAC-KALPRAJFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257227
• PubChem CID: 16399830

CALCULATED PROPERTIES

• Acid pKa: 8.606439
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2140594
• LogD (pH = 7.4): 3.188654
• Log P: 3.2146358
• Molar Refractivity: 133.0625 cm^3
• Polarizability: 49.655773 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds