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

C12H13NO3 — CID 2987227

IUPAC5'-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one
SMILESCc1ccc2c(c1)C1(OCCCO1)C(=O)N2
InChIInChI=1S/C12H13NO3/c1-8-3-4-10-9(7-8)12(11(14)13-10)15-5-2-6-16-12/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyTVTLYVBDOGQTAV-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.54
Rot. Bonds

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

5'-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one (PubChem CID 2987227) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 5'-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name5'-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one
PubChem CID2987227
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name5'-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one
SMILESCc1ccc2c(c1)C1(OCCCO1)C(=O)N2
InChIInChI=1S/C12H13NO3/c1-8-3-4-10-9(7-8)12(11(14)13-10)15-5-2-6-16-12/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyTVTLYVBDOGQTAV-UHFFFAOYSA-N
XLogP1.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5'-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
The IUPAC name of 5'-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one (CID 2987227) is 5'-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one.
What is the SMILES notation for 5'-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
The canonical SMILES for 5'-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one is Cc1ccc2c(c1)C1(OCCCO1)C(=O)N2.
What is the InChIKey of 5'-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
The InChIKey is TVTLYVBDOGQTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8-3-4-10-9(7-8)12(11(14)13-10)15-5-2-6-16-12/h3-4,7H,2,5-6H2,1H3,(H,13,14).
What are the key properties of 5'-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
5'-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one has a molecular weight of 219.24 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one is sourced from PubChem (CID 2987227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).