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

• ChemBase ID: 192618
• Molecular Formular: C34H34N2O4
• Molecular Mass: 534.64476
• Monoisotopic Mass: 534.25185758
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3ccc(c1)OC)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=Cc1c2ccc(c1)OC
• InChI: InChI=1S/C34H34N2O4/c1-4-5-6-9-22-12-14-23(15-13-22)32(38)30-31(21(2)37)36-28-18-17-25(40-3)20-24(28)16-19-29(36)34(30)26-10-7-8-11-27(26)35-33(34)39/h7-8,10-20,29-31H,4-6,9H2,1-3H3,(H,35,39)/t29-,30+,31+,34+/m0/s1
• InChIKey: YBHJPAROSWUPBF-IMNMKIORSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,3R,3'aS)-1'-acetyl-7'-methoxy-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-7'-methoxy-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: 164248528
• PubChem CID: 16397880

CALCULATED PROPERTIES

• Acid pKa: 9.277338
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.7239323
• LogD (pH = 7.4): 6.718328
• Log P: 6.7240043
• Molar Refractivity: 158.6646 cm^3
• Polarizability: 59.683846 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds