1'-[2-(4-acetylphenoxy)ethyl]-6',7'-dichlorospiro[1,3-dioxolane-2,3'-indole]-2'-one

C20H17Cl2NO5 — CID 18889768

IUPAC1'-[2-(4-acetylphenoxy)ethyl]-6',7'-dichlorospiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCC(=O)c1ccc(OCCN2C(=O)C3(OCCO3)c3ccc(Cl)c(Cl)c32)cc1
InChIInChI=1S/C20H17Cl2NO5/c1-12(24)13-2-4-14(5-3-13)26-9-8-23-18-15(6-7-16(21)17(18)22)20(19(23)25)27-10-11-28-20/h2-7H,8-11H2,1H3
InChIKeyUHJMGTRXEAHRBZ-UHFFFAOYSA-N
MW422.26 g/mol
LogP3.82
Rot. Bonds5

About 1'-[2-(4-acetylphenoxy)ethyl]-6',7'-dichlorospiro[1,3-dioxolane-2,3'-indole]-2'-one

1'-[2-(4-acetylphenoxy)ethyl]-6',7'-dichlorospiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 18889768) has the molecular formula C20H17Cl2NO5 and a molecular weight of 422.26 g/mol. Its IUPAC name is 1'-[2-(4-acetylphenoxy)ethyl]-6',7'-dichlorospiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[2-(4-acetylphenoxy)ethyl]-6',7'-dichlorospiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID18889768
Molecular FormulaC20H17Cl2NO5
Molecular Weight422.26 g/mol
Exact Mass421.05
IUPAC Name1'-[2-(4-acetylphenoxy)ethyl]-6',7'-dichlorospiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCC(=O)c1ccc(OCCN2C(=O)C3(OCCO3)c3ccc(Cl)c(Cl)c32)cc1
InChIInChI=1S/C20H17Cl2NO5/c1-12(24)13-2-4-14(5-3-13)26-9-8-23-18-15(6-7-16(21)17(18)22)20(19(23)25)27-10-11-28-20/h2-7H,8-11H2,1H3
InChIKeyUHJMGTRXEAHRBZ-UHFFFAOYSA-N
XLogP3.82
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.26
LogP ≤ 53.82
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]-6',7'-dichlorospiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of 1'-[2-(4-acetylphenoxy)ethyl]-6',7'-dichlorospiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 18889768) is 1'-[2-(4-acetylphenoxy)ethyl]-6',7'-dichlorospiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[2-(4-acetylphenoxy)ethyl]-6',7'-dichlorospiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[2-(4-acetylphenoxy)ethyl]-6',7'-dichlorospiro[1,3-dioxolane-2,3'-indole]-2'-one is CC(=O)c1ccc(OCCN2C(=O)C3(OCCO3)c3ccc(Cl)c(Cl)c32)cc1.
What is the InChIKey of 1'-[2-(4-acetylphenoxy)ethyl]-6',7'-dichlorospiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is UHJMGTRXEAHRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO5/c1-12(24)13-2-4-14(5-3-13)26-9-8-23-18-15(6-7-16(21)17(18)22)20(19(23)25)27-10-11-28-20/h2-7H,8-11H2,1H3.
What are the key properties of 1'-[2-(4-acetylphenoxy)ethyl]-6',7'-dichlorospiro[1,3-dioxolane-2,3'-indole]-2'-one?
1'-[2-(4-acetylphenoxy)ethyl]-6',7'-dichlorospiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 422.26 g/mol, XLogP of 3.82, 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]-6',7'-dichlorospiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 18889768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).