(1'S,2'S,3R,3'aR)-1'-benzoyl-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: 213285
• Molecular Formular: C37H32N2O6
• Molecular Mass: 600.65978
• Monoisotopic Mass: 600.22603675
• SMILES: [C@@]12([C@@H]3N([C@@H]([C@H]1C(=O)c1cc(c(c(c1)OC)OC)OC)C(=O)c1ccccc1)c1c(C(=C3)C)cccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)N2[C@@H]([C@]31C(=O)Nc1c3cccc1)C=C(c1c2cccc1)C
• InChI: InChI=1S/C37H32N2O6/c1-21-18-30-37(25-15-9-10-16-26(25)38-36(37)42)31(33(40)23-19-28(43-2)35(45-4)29(20-23)44-3)32(34(41)22-12-6-5-7-13-22)39(30)27-17-11-8-14-24(21)27/h5-20,30-32H,1-4H3,(H,38,42)/t30-,31+,32+,37-/m1/s1
• InChIKey: OIKNNBVNVDJJNB-IJIJIXBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-benzoyl-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'-benzoyl-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: 164269195
• PubChem CID: 16404972

CALCULATED PROPERTIES

• Acid pKa: 9.522962
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.8409333
• LogD (pH = 7.4): 5.8377404
• Log P: 5.840974
• Molar Refractivity: 172.6938 cm^3
• Polarizability: 65.1621 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds