(1'S,2'S,3R,3'aR)-1'-acetyl-2'-(2,5-dimethoxybenzoyl)-7'-methoxy-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 200618
• Molecular Formular: C31H28N2O6
• Molecular Mass: 524.56382
• Monoisotopic Mass: 524.19473663
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3ccc(c1)OC)C(=O)C)C(=O)c1c(ccc(c1)OC)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)C)[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1cc(OC)ccc1OC
• InChI: InChI=1S/C31H28N2O6/c1-17(34)28-27(29(35)21-16-20(38-3)11-13-25(21)39-4)31(22-7-5-6-8-23(22)32-30(31)36)26-14-9-18-15-19(37-2)10-12-24(18)33(26)28/h5-16,26-28H,1-4H3,(H,32,36)/t26-,27+,28-,31-/m1/s1
• InChIKey: PCBLPBFRJXVKJK-KWYVSSJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-acetyl-2'-(2,5-dimethoxybenzoyl)-7'-methoxy-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-2'-(2,5-dimethoxybenzoyl)-7'-methoxy-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164256528
• PubChem CID: 16399679

CALCULATED PROPERTIES

• Acid pKa: 8.519178
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.116554
• LogD (pH = 7.4): 4.085416
• Log P: 4.116966
• Molar Refractivity: 148.1458 cm^3
• Polarizability: 55.595455 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds