(1'S,2'S,3R,3'aR)-1'-(3-methoxybenzoyl)-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: 203332
• Molecular Formular: C33H25N3O4
• Molecular Mass: 527.5693
• Monoisotopic Mass: 527.1845063
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3cccc1)C(=O)c1cc(OC)ccc1)C(=O)c1cnccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)[C@H]1N2c3ccccc3C=C[C@@H]2[C@]2([C@@H]1C(=O)c1cccnc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C33H25N3O4/c1-40-23-11-6-9-21(18-23)31(38)29-28(30(37)22-10-7-17-34-19-22)33(24-12-3-4-13-25(24)35-32(33)39)27-16-15-20-8-2-5-14-26(20)36(27)29/h2-19,27-29H,1H3,(H,35,39)/t27-,28+,29+,33-/m1/s1
• InChIKey: GCUHDKILARNGKJ-UUQNIDNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-(3-methoxybenzoyl)-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'-(3-methoxybenzoyl)-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: 164259242
• PubChem CID: 16400677

CALCULATED PROPERTIES

• Acid pKa: 9.037914
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.6388254
• LogD (pH = 7.4): 4.6294413
• Log P: 4.6392493
• Molar Refractivity: 153.3285 cm^3
• Polarizability: 57.386116 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds