methyl 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetate

C14H14BrNO5 — CID 658905

IUPACmethyl 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetate
SMILESCOC(=O)CN1C(=O)C2(OCCCO2)c2cc(Br)ccc21
InChIInChI=1S/C14H14BrNO5/c1-19-12(17)8-16-11-4-3-9(15)7-10(11)14(13(16)18)20-5-2-6-21-14/h3-4,7H,2,5-6,8H2,1H3
InChIKeyMOBXWXRBAONHFS-UHFFFAOYSA-N
MW356.17 g/mol
LogP1.56
Rot. Bonds2

About methyl 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetate

methyl 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetate (PubChem CID 658905) has the molecular formula C14H14BrNO5 and a molecular weight of 356.17 g/mol. Its IUPAC name is methyl 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetate
PubChem CID658905
Molecular FormulaC14H14BrNO5
Molecular Weight356.17 g/mol
Exact Mass355.01
IUPAC Namemethyl 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetate
SMILESCOC(=O)CN1C(=O)C2(OCCCO2)c2cc(Br)ccc21
InChIInChI=1S/C14H14BrNO5/c1-19-12(17)8-16-11-4-3-9(15)7-10(11)14(13(16)18)20-5-2-6-21-14/h3-4,7H,2,5-6,8H2,1H3
InChIKeyMOBXWXRBAONHFS-UHFFFAOYSA-N
XLogP1.56
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetate?
The IUPAC name of methyl 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetate (CID 658905) is methyl 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetate.
What is the SMILES notation for methyl 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetate?
The canonical SMILES for methyl 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetate is COC(=O)CN1C(=O)C2(OCCCO2)c2cc(Br)ccc21.
What is the InChIKey of methyl 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetate?
The InChIKey is MOBXWXRBAONHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO5/c1-19-12(17)8-16-11-4-3-9(15)7-10(11)14(13(16)18)20-5-2-6-21-14/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of methyl 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetate?
methyl 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetate has a molecular weight of 356.17 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetate is sourced from PubChem (CID 658905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).