(1'S,2'S,3R,3'aR)-1'-(4-methoxybenzoyl)-5'-methyl-2'-(3,4,5-trimethoxybenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 212683
• Molecular Formular: C38H34N2O7
• Molecular Mass: 630.68576
• Monoisotopic Mass: 630.23660144
• SMILES: [C@@]12([C@@H]3N([C@@H]([C@H]1C(=O)c1cc(c(c(c1)OC)OC)OC)C(=O)c1ccc(cc1)OC)c1c(C(=C3)C)cccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)[C@H]1N2c3ccccc3C(=C[C@@H]2[C@]2([C@@H]1C(=O)c1cc(OC)c(c(c1)OC)OC)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C38H34N2O7/c1-21-18-31-38(26-11-7-8-12-27(26)39-37(38)43)32(34(41)23-19-29(45-3)36(47-5)30(20-23)46-4)33(40(31)28-13-9-6-10-25(21)28)35(42)22-14-16-24(44-2)17-15-22/h6-20,31-33H,1-5H3,(H,39,43)/t31-,32+,33+,38-/m1/s1
• InChIKey: NOVXJUCFYZDZME-NDTOYMFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-(4-methoxybenzoyl)-5'-methyl-2'-(3,4,5-trimethoxybenzoyl)-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'-(4-methoxybenzoyl)-5'-methyl-2'-(3,4,5-trimethoxybenzoyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164268593
• PubChem CID: 16404598

CALCULATED PROPERTIES

• Acid pKa: 9.558124
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 5.683265
• LogD (pH = 7.4): 5.68032
• Log P: 5.683303
• Molar Refractivity: 179.157 cm^3
• Polarizability: 67.68216 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds