(1'S,2'S,3R,3'aR)-1'-acetyl-7'-methoxy-2'-(pyridine-4-carbonyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 205520
• 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)c1ccncc1)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)c1ccncc1
• InChI: InChI=1S/C28H23N3O4/c1-16(32)25-24(26(33)17-11-13-29-14-12-17)28(20-5-3-4-6-21(20)30-27(28)34)23-10-7-18-15-19(35-2)8-9-22(18)31(23)25/h3-15,23-25H,1-2H3,(H,30,34)/t23-,24+,25-,28-/m1/s1
• InChIKey: KGSVEJBVASUCGS-KALPRAJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-acetyl-7'-methoxy-2'-(pyridine-4-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-4-carbonyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164261430
• PubChem CID: 16401393

CALCULATED PROPERTIES

• Acid pKa: 8.860461
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2131886
• LogD (pH = 7.4): 3.199951
• Log P: 3.2146358
• Molar Refractivity: 133.0625 cm^3
• Polarizability: 49.65581 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