2-methoxyethyl 2-amino-5'-bromo-2',5-dioxo-1',2',5,6-tetrahydrospiro[benzo[h]chromene-4,3'-indole]-3-carboxylate

• ChemBase ID: 184127
• Molecular Formular: C24H19BrN2O6
• Molecular Mass: 511.32146
• Monoisotopic Mass: 510.04264834
• SMILES: C12(C3=C(OC(=C1C(=O)OCCOC)N)c1c(CC3=O)cccc1)C(=O)Nc1c2cc(cc1)Br
• Canonical SMILES: COCCOC(=O)C1=C(N)OC2=C(C31C(=O)Nc1c3cc(Br)cc1)C(=O)Cc1c2cccc1
• InChI: InChI=1S/C24H19BrN2O6/c1-31-8-9-32-22(29)19-21(26)33-20-14-5-3-2-4-12(14)10-17(28)18(20)24(19)15-11-13(25)6-7-16(15)27-23(24)30/h2-7,11H,8-10,26H2,1H3,(H,27,30)
• InChIKey: PWCYNPORRMUHAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 2-amino-5'-bromo-2',5-dioxo-1',2',5,6-tetrahydrospiro[benzo[h]chromene-4,3'-indole]-3-carboxylate
• IUPAC Traditional name: 2-methoxyethyl 2-amino-5'-bromo-2',5-dioxo-1'H,6H-spiro[benzo[h]chromene-4,3'-indole]-3-carboxylate

Database IDs

• PubChem SID: 164240037
• PubChem CID: 3438250

CALCULATED PROPERTIES

• Acid pKa: 12.704167
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.614677
• LogD (pH = 7.4): 2.6152205
• Log P: 2.6152296
• Molar Refractivity: 134.6638 cm^3
• Polarizability: 46.841663 Å^3
• Polar Surface Area: 116.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds