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

• ChemBase ID: 205344
• Molecular Formular: C30H26N2O4
• Molecular Mass: 478.53844
• Monoisotopic Mass: 478.18925732
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3ccc(c1)OC)C(=O)C)C(=O)c1ccc(cc1)C)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)c1ccc(cc1)C
• InChI: InChI=1S/C30H26N2O4/c1-17-8-10-19(11-9-17)28(34)26-27(18(2)33)32-24-14-13-21(36-3)16-20(24)12-15-25(32)30(26)22-6-4-5-7-23(22)31-29(30)35/h4-16,25-27H,1-3H3,(H,31,35)/t25-,26+,27-,30-/m1/s1
• InChIKey: TTXBHBPHACKKMI-UUROJUAVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261254
• PubChem CID: 16401350

CALCULATED PROPERTIES

• Acid pKa: 9.293971
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9456606
• LogD (pH = 7.4): 4.940265
• Log P: 4.9457297
• Molar Refractivity: 140.2606 cm^3
• Polarizability: 52.314247 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds