6',7'-dichloro-1'-[(2-prop-2-enoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

C21H19Cl2NO4 — CID 18889582

IUPAC6',7'-dichloro-1'-[(2-prop-2-enoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESC=CCOc1ccccc1CN1C(=O)C2(OCCCO2)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C21H19Cl2NO4/c1-2-10-26-17-7-4-3-6-14(17)13-24-19-15(8-9-16(22)18(19)23)21(20(24)25)27-11-5-12-28-21/h2-4,6-9H,1,5,10-13H2
InChIKeyLLQPSUBINYYEKO-UHFFFAOYSA-N
MW420.29 g/mol
LogP4.69
Rot. Bonds5

About 6',7'-dichloro-1'-[(2-prop-2-enoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

6',7'-dichloro-1'-[(2-prop-2-enoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 18889582) has the molecular formula C21H19Cl2NO4 and a molecular weight of 420.29 g/mol. Its IUPAC name is 6',7'-dichloro-1'-[(2-prop-2-enoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name6',7'-dichloro-1'-[(2-prop-2-enoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID18889582
Molecular FormulaC21H19Cl2NO4
Molecular Weight420.29 g/mol
Exact Mass419.07
IUPAC Name6',7'-dichloro-1'-[(2-prop-2-enoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESC=CCOc1ccccc1CN1C(=O)C2(OCCCO2)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C21H19Cl2NO4/c1-2-10-26-17-7-4-3-6-14(17)13-24-19-15(8-9-16(22)18(19)23)21(20(24)25)27-11-5-12-28-21/h2-4,6-9H,1,5,10-13H2
InChIKeyLLQPSUBINYYEKO-UHFFFAOYSA-N
XLogP4.69
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6',7'-dichloro-1'-[(2-prop-2-enoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 6',7'-dichloro-1'-[(2-prop-2-enoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 18889582) is 6',7'-dichloro-1'-[(2-prop-2-enoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 6',7'-dichloro-1'-[(2-prop-2-enoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 6',7'-dichloro-1'-[(2-prop-2-enoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is C=CCOc1ccccc1CN1C(=O)C2(OCCCO2)c2ccc(Cl)c(Cl)c21.
What is the InChIKey of 6',7'-dichloro-1'-[(2-prop-2-enoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is LLQPSUBINYYEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO4/c1-2-10-26-17-7-4-3-6-14(17)13-24-19-15(8-9-16(22)18(19)23)21(20(24)25)27-11-5-12-28-21/h2-4,6-9H,1,5,10-13H2.
What are the key properties of 6',7'-dichloro-1'-[(2-prop-2-enoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
6',7'-dichloro-1'-[(2-prop-2-enoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 420.29 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6',7'-dichloro-1'-[(2-prop-2-enoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 18889582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).