(1'S,2'S,3R,3'aR)-1'-acetyl-7'-methyl-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: 200875
• Molecular Formular: C33H32N2O3
• Molecular Mass: 504.61878
• Monoisotopic Mass: 504.24129289
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3ccc(c1)C)C(=O)C)C(=O)c1ccc(cc1)CC(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)[C@@H]1[C@@H](C(=O)C)N2[C@@H]([C@]31C(=O)Nc1c3cccc1)C=Cc1c2ccc(c1)C)C
• InChI: InChI=1S/C33H32N2O3/c1-19(2)17-22-10-12-23(13-11-22)31(37)29-30(21(4)36)35-27-15-9-20(3)18-24(27)14-16-28(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-/m1/s1
• InChIKey: OJLMKJSKBFILEK-NDQSGYKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-acetyl-7'-methyl-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'S,3R,3'aR)-1'-acetyl-7'-methyl-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: 164256785
• PubChem CID: 16399735

CALCULATED PROPERTIES

• Acid pKa: 9.27392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.7929063
• LogD (pH = 7.4): 6.7872577
• Log P: 6.792979
• Molar Refractivity: 152.5892 cm^3
• Polarizability: 57.097775 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds