3'-(2-methoxyethyl) 5'-methyl 6'-amino-5-bromo-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate

• ChemBase ID: 192354
• Molecular Formular: C19H19BrN2O7
• Molecular Mass: 467.26736
• Monoisotopic Mass: 466.03756296
• SMILES: C12(C(=C(OC(=C1C(=O)OCCOC)C)N)C(=O)OC)C(=O)Nc1c2cc(cc1)Br
• Canonical SMILES: COCCOC(=O)C1=C(C)OC(=C(C21C(=O)Nc1c2cc(Br)cc1)C(=O)OC)N
• InChI: InChI=1S/C19H19BrN2O7/c1-9-13(17(24)28-7-6-26-2)19(14(15(21)29-9)16(23)27-3)11-8-10(20)4-5-12(11)22-18(19)25/h4-5,8H,6-7,21H2,1-3H3,(H,22,25)
• InChIKey: ZMRIDJVDTHSNPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3'-(2-methoxyethyl) 5'-methyl 6'-amino-5-bromo-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
• IUPAC Traditional name: 3'-(2-methoxyethyl) 5'-methyl 6'-amino-5-bromo-2'-methyl-2-oxo-1H-spiro[indole-3,4'-pyran]-3',5'-dicarboxylate

Database IDs

• PubChem SID: 164248264
• PubChem CID: 3585570

CALCULATED PROPERTIES

• Acid pKa: 12.727655
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4350415
• LogD (pH = 7.4): 1.4360572
• Log P: 1.4360722
• Molar Refractivity: 117.3539 cm^3
• Polarizability: 40.623154 Å^3
• Polar Surface Area: 126.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds