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

• ChemBase ID: 191616
• Molecular Formular: C33H32N2O4
• Molecular Mass: 520.61818
• Monoisotopic Mass: 520.23620751
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3ccc(c1)OC)C(=O)C)C(=O)c1ccc(cc1)CC(C)C)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)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C33H32N2O4/c1-19(2)17-21-9-11-22(12-10-21)31(37)29-30(20(3)36)35-27-15-14-24(39-4)18-23(27)13-16-28(35)33(29)25-7-5-6-8-26(25)34-32(33)38/h5-16,18-19,28-30H,17H2,1-4H3,(H,34,38)/t28-,29+,30+,33+/m0/s1
• InChIKey: MTWOILHVMYQEOR-CFNUTJGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247526
• PubChem CID: 16397692

CALCULATED PROPERTIES

• Acid pKa: 9.273919
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.121814
• LogD (pH = 7.4): 6.116165
• Log P: 6.1218863
• Molar Refractivity: 154.0112 cm^3
• Polarizability: 57.840668 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds