methyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenyl-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate

• ChemBase ID: 184360
• Molecular Formular: C22H17BrN2O5
• Molecular Mass: 469.28478
• Monoisotopic Mass: 468.03208365
• SMILES: C12(C(=C(OC(=C1C(=O)OC)N)c1ccccc1)C(=O)C)C(=O)Nc1c2cc(cc1)Br
• Canonical SMILES: COC(=O)C1=C(N)OC(=C(C21C(=O)Nc1c2cc(Br)cc1)C(=O)C)c1ccccc1
• InChI: InChI=1S/C22H17BrN2O5/c1-11(26)16-18(12-6-4-3-5-7-12)30-19(24)17(20(27)29-2)22(16)14-10-13(23)8-9-15(14)25-21(22)28/h3-10H,24H2,1-2H3,(H,25,28)
• InChIKey: YUAIYPHHPQAJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenyl-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate
• IUPAC Traditional name: methyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenyl-1H-spiro[indole-3,4'-pyran]-3'-carboxylate

Database IDs

• PubChem SID: 164240270
• PubChem CID: 3125777

CALCULATED PROPERTIES

• Acid pKa: 12.731011
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8005555
• LogD (pH = 7.4): 2.8011022
• Log P: 2.801111
• Molar Refractivity: 124.9564 cm^3
• Polarizability: 43.15866 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds