1'-[2-(4-acetylphenoxy)ethyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one

C21H20ClNO5 — CID 9177608

IUPAC1'-[2-(4-acetylphenoxy)ethyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCC(=O)c1ccc(OCCN2C(=O)C3(OCCCO3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C21H20ClNO5/c1-14(24)15-3-6-17(7-4-15)26-12-9-23-19-8-5-16(22)13-18(19)21(20(23)25)27-10-2-11-28-21/h3-8,13H,2,9-12H2,1H3
InChIKeyHOGYXARUBMBIOB-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.56
Rot. Bonds5

About 1'-[2-(4-acetylphenoxy)ethyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one

1'-[2-(4-acetylphenoxy)ethyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 9177608) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is 1'-[2-(4-acetylphenoxy)ethyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[2-(4-acetylphenoxy)ethyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID9177608
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Name1'-[2-(4-acetylphenoxy)ethyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCC(=O)c1ccc(OCCN2C(=O)C3(OCCCO3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C21H20ClNO5/c1-14(24)15-3-6-17(7-4-15)26-12-9-23-19-8-5-16(22)13-18(19)21(20(23)25)27-10-2-11-28-21/h3-8,13H,2,9-12H2,1H3
InChIKeyHOGYXARUBMBIOB-UHFFFAOYSA-N
XLogP3.56
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(4-acetylphenoxy)ethyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-[2-(4-acetylphenoxy)ethyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one (CID 9177608) is 1'-[2-(4-acetylphenoxy)ethyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[2-(4-acetylphenoxy)ethyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[2-(4-acetylphenoxy)ethyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one is CC(=O)c1ccc(OCCN2C(=O)C3(OCCCO3)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 1'-[2-(4-acetylphenoxy)ethyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is HOGYXARUBMBIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO5/c1-14(24)15-3-6-17(7-4-15)26-12-9-23-19-8-5-16(22)13-18(19)21(20(23)25)27-10-2-11-28-21/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 1'-[2-(4-acetylphenoxy)ethyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-[2-(4-acetylphenoxy)ethyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 401.85 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(4-acetylphenoxy)ethyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 9177608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).