ethyl (1'S,2'R,3R,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-2-oxo-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate

• ChemBase ID: 191917
• Molecular Formular: C33H32N2O4
• Molecular Mass: 520.61818
• Monoisotopic Mass: 520.23620751
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3cccc1)C(=O)OCC)C(=O)c1ccc(cc1)CC(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)[C@H]1N2c3ccccc3C=C[C@H]2[C@]2([C@H]1C(=O)c1ccc(cc1)CC(C)C)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C33H32N2O4/c1-4-39-31(37)29-28(30(36)23-15-13-21(14-16-23)19-20(2)3)33(24-10-6-7-11-25(24)34-32(33)38)27-18-17-22-9-5-8-12-26(22)35(27)29/h5-18,20,27-29H,4,19H2,1-3H3,(H,34,38)/t27-,28+,29-,33+/m0/s1
• InChIKey: YREZWZUEYOLVSL-KCIBBDPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1'S,2'R,3R,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-2-oxo-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate
• IUPAC Traditional name: ethyl (1'S,2'R,3R,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-2-oxo-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate

Database IDs

• PubChem SID: 164247827
• PubChem CID: 16397757

CALCULATED PROPERTIES

• Acid pKa: 8.826416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.4524307
• LogD (pH = 7.4): 6.4367914
• Log P: 6.452634
• Molar Refractivity: 153.5146 cm^3
• Polarizability: 57.858112 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds