(1'S,2'R,3R,3'aS)-1'-acetyl-2'-(4-pentylbenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 190723
• Molecular Formular: C33H32N2O3
• Molecular Mass: 504.61878
• Monoisotopic Mass: 504.24129289
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3cccc1)C(=O)C)C(=O)c1ccc(cc1)CCCCC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)[C@H]1[C@@H](C(=O)C)N2[C@H]([C@]31C(=O)Nc1c3cccc1)C=Cc1c2cccc1
• InChI: InChI=1S/C33H32N2O3/c1-3-4-5-10-22-15-17-24(18-16-22)31(37)29-30(21(2)36)35-27-14-9-6-11-23(27)19-20-28(35)33(29)25-12-7-8-13-26(25)34-32(33)38/h6-9,11-20,28-30H,3-5,10H2,1-2H3,(H,34,38)/t28-,29+,30+,33+/m0/s1
• InChIKey: KUKFSQBSHYCAEZ-CFNUTJGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,3R,3'aS)-1'-acetyl-2'-(4-pentylbenzoyl)-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'-(4-pentylbenzoyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164246633
• PubChem CID: 16397582

CALCULATED PROPERTIES

• Acid pKa: 9.277338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.8816037
• LogD (pH = 7.4): 6.875999
• Log P: 6.8816757
• Molar Refractivity: 152.2014 cm^3
• Polarizability: 57.17727 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds