5-(hydroxymethyl)-5-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one

C13H15NO4 — CID 17380042

IUPAC5-(hydroxymethyl)-5-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one
SMILESCC1(CO)COC2(OC1)C(=O)Nc1ccccc12
InChIInChI=1S/C13H15NO4/c1-12(6-15)7-17-13(18-8-12)9-4-2-3-5-10(9)14-11(13)16/h2-5,15H,6-8H2,1H3,(H,14,16)
InChIKeyAOJLBHGUVVQKSZ-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.84
Rot. Bonds1

About 5-(hydroxymethyl)-5-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one

5-(hydroxymethyl)-5-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one (PubChem CID 17380042) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-(hydroxymethyl)-5-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-5-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one
PubChem CID17380042
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name5-(hydroxymethyl)-5-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one
SMILESCC1(CO)COC2(OC1)C(=O)Nc1ccccc12
InChIInChI=1S/C13H15NO4/c1-12(6-15)7-17-13(18-8-12)9-4-2-3-5-10(9)14-11(13)16/h2-5,15H,6-8H2,1H3,(H,14,16)
InChIKeyAOJLBHGUVVQKSZ-UHFFFAOYSA-N
XLogP0.84
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-5-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
The IUPAC name of 5-(hydroxymethyl)-5-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one (CID 17380042) is 5-(hydroxymethyl)-5-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one.
What is the SMILES notation for 5-(hydroxymethyl)-5-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
The canonical SMILES for 5-(hydroxymethyl)-5-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one is CC1(CO)COC2(OC1)C(=O)Nc1ccccc12.
What is the InChIKey of 5-(hydroxymethyl)-5-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
The InChIKey is AOJLBHGUVVQKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-12(6-15)7-17-13(18-8-12)9-4-2-3-5-10(9)14-11(13)16/h2-5,15H,6-8H2,1H3,(H,14,16).
What are the key properties of 5-(hydroxymethyl)-5-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
5-(hydroxymethyl)-5-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one has a molecular weight of 249.27 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-5-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one is sourced from PubChem (CID 17380042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).