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

C14H14ClNO3 — CID 2987990

IUPAC5'-chloro-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESC=CCN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21
InChIInChI=1S/C14H14ClNO3/c1-2-6-16-12-5-4-10(15)9-11(12)14(13(16)17)18-7-3-8-19-14/h2,4-5,9H,1,3,6-8H2
InChIKeyLKXOHEDJDIUAGO-UHFFFAOYSA-N
MW279.72 g/mol
LogP2.46
Rot. Bonds2

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

5'-chloro-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 2987990) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 5'-chloro-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-chloro-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID2987990
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name5'-chloro-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESC=CCN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21
InChIInChI=1S/C14H14ClNO3/c1-2-6-16-12-5-4-10(15)9-11(12)14(13(16)17)18-7-3-8-19-14/h2,4-5,9H,1,3,6-8H2
InChIKeyLKXOHEDJDIUAGO-UHFFFAOYSA-N
XLogP2.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 52.46
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'-chloro-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 5'-chloro-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one (CID 2987990) is 5'-chloro-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-chloro-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 5'-chloro-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one is C=CCN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21.
What is the InChIKey of 5'-chloro-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is LKXOHEDJDIUAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-2-6-16-12-5-4-10(15)9-11(12)14(13(16)17)18-7-3-8-19-14/h2,4-5,9H,1,3,6-8H2.
What are the key properties of 5'-chloro-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one?
5'-chloro-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 279.72 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-chloro-1'-prop-2-enylspiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 2987990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).