5'-butyl-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one

C18H23NO3 — CID 9177725

IUPAC5'-butyl-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESC=CCN1C(=O)C2(OCCCO2)c2cc(CCCC)ccc21
InChIInChI=1S/C18H23NO3/c1-3-5-7-14-8-9-16-15(13-14)18(21-11-6-12-22-18)17(20)19(16)10-4-2/h4,8-9,13H,2-3,5-7,10-12H2,1H3
InChIKeyJTCNBVSINDILSB-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.15
Rot. Bonds5

About 5'-butyl-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one

5'-butyl-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 9177725) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 5'-butyl-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-butyl-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID9177725
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name5'-butyl-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESC=CCN1C(=O)C2(OCCCO2)c2cc(CCCC)ccc21
InChIInChI=1S/C18H23NO3/c1-3-5-7-14-8-9-16-15(13-14)18(21-11-6-12-22-18)17(20)19(16)10-4-2/h4,8-9,13H,2-3,5-7,10-12H2,1H3
InChIKeyJTCNBVSINDILSB-UHFFFAOYSA-N
XLogP3.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5'-butyl-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 5'-butyl-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one (CID 9177725) is 5'-butyl-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-butyl-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 5'-butyl-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one is C=CCN1C(=O)C2(OCCCO2)c2cc(CCCC)ccc21.
What is the InChIKey of 5'-butyl-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is JTCNBVSINDILSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-5-7-14-8-9-16-15(13-14)18(21-11-6-12-22-18)17(20)19(16)10-4-2/h4,8-9,13H,2-3,5-7,10-12H2,1H3.
What are the key properties of 5'-butyl-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one?
5'-butyl-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 301.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-butyl-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 9177725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).