(1'S,2'S,3R,3'aR)-1'-acetyl-7'-methyl-2'-(4-methylbenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 206800
• Molecular Formular: C30H26N2O3
• Molecular Mass: 462.53904
• Monoisotopic Mass: 462.1943427
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3ccc(c1)C)C(=O)C)C(=O)c1ccc(cc1)C)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)[C@@H]1[C@@H](C(=O)C)N2[C@@H]([C@]31C(=O)Nc1c3cccc1)C=Cc1c2ccc(c1)C
• InChI: InChI=1S/C30H26N2O3/c1-17-8-11-20(12-9-17)28(34)26-27(19(3)33)32-24-14-10-18(2)16-21(24)13-15-25(32)30(26)22-6-4-5-7-23(22)31-29(30)35/h4-16,25-27H,1-3H3,(H,31,35)/t25-,26+,27-,30-/m1/s1
• InChIKey: SIIALBCLIFEUSX-UUROJUAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-acetyl-7'-methyl-2'-(4-methylbenzoyl)-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-methylbenzoyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164262710
• PubChem CID: 16401698

CALCULATED PROPERTIES

• Acid pKa: 9.293971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.616753
• LogD (pH = 7.4): 5.6113577
• Log P: 5.6168222
• Molar Refractivity: 138.8386 cm^3
• Polarizability: 51.567245 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds