methyl 2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-carboxylate

C13H13NO5 — CID 68658424

IUPACmethyl 2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1(OCCCO1)C(=O)N2
InChIInChI=1S/C13H13NO5/c1-17-11(15)8-3-4-10-9(7-8)13(12(16)14-10)18-5-2-6-19-13/h3-4,7H,2,5-6H2,1H3,(H,14,16)
InChIKeyJBXPABBHTHCQEQ-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.01
Rot. Bonds1

About methyl 2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-carboxylate

methyl 2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-carboxylate (PubChem CID 68658424) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is methyl 2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-carboxylate.

Molecular Properties

Compound Namemethyl 2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-carboxylate
PubChem CID68658424
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Namemethyl 2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1(OCCCO1)C(=O)N2
InChIInChI=1S/C13H13NO5/c1-17-11(15)8-3-4-10-9(7-8)13(12(16)14-10)18-5-2-6-19-13/h3-4,7H,2,5-6H2,1H3,(H,14,16)
InChIKeyJBXPABBHTHCQEQ-UHFFFAOYSA-N
XLogP1.01
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-carboxylate?
The IUPAC name of methyl 2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-carboxylate (CID 68658424) is methyl 2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-carboxylate.
What is the SMILES notation for methyl 2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-carboxylate?
The canonical SMILES for methyl 2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-carboxylate is COC(=O)c1ccc2c(c1)C1(OCCCO1)C(=O)N2.
What is the InChIKey of methyl 2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-carboxylate?
The InChIKey is JBXPABBHTHCQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-17-11(15)8-3-4-10-9(7-8)13(12(16)14-10)18-5-2-6-19-13/h3-4,7H,2,5-6H2,1H3,(H,14,16).
What are the key properties of methyl 2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-carboxylate?
methyl 2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-carboxylate has a molecular weight of 263.25 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-carboxylate is sourced from PubChem (CID 68658424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).