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

• ChemBase ID: 192585
• Molecular Formular: C30H26N2O5
• Molecular Mass: 494.53784
• Monoisotopic Mass: 494.18417194
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3ccc(c1)OC)C(=O)C)C(=O)c1ccc(cc1)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(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/C30H26N2O5/c1-17(33)27-26(28(34)18-8-11-20(36-2)12-9-18)30(22-6-4-5-7-23(22)31-29(30)35)25-15-10-19-16-21(37-3)13-14-24(19)32(25)27/h4-16,25-27H,1-3H3,(H,31,35)/t25-,26+,27+,30+/m0/s1
• InChIKey: VVEJCHSXQQKUSL-LSMVNSQTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248495
• PubChem CID: 16397873

CALCULATED PROPERTIES

• Acid pKa: 9.332348
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.274574
• LogD (pH = 7.4): 4.269632
• Log P: 4.274637
• Molar Refractivity: 141.6826 cm^3
• Polarizability: 53.068653 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds