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

• ChemBase ID: 192552
• Molecular Formular: C29H23BrN2O4
• Molecular Mass: 543.40792
• Monoisotopic Mass: 542.08411923
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3ccc(c1)OC)C(=O)C)C(=O)c1ccc(cc1)Br)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)Br
• InChI: InChI=1S/C29H23BrN2O4/c1-16(33)26-25(27(34)17-7-10-19(30)11-8-17)29(21-5-3-4-6-22(21)31-28(29)35)24-14-9-18-15-20(36-2)12-13-23(18)32(24)26/h3-15,24-26H,1-2H3,(H,31,35)/t24-,25+,26+,29+/m0/s1
• InChIKey: FJARQOYNHUUOHL-YIPGRGJBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248462
• PubChem CID: 16397866

CALCULATED PROPERTIES

• Acid pKa: 9.111832
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.200956
• LogD (pH = 7.4): 5.1927767
• Log P: 5.2010612
• Molar Refractivity: 142.8422 cm^3
• Polarizability: 53.273617 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds