[4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] acetate

C24H19NO5 — CID 8269

💊View drug profile → oxyphenisatine acetate
IUPAC[4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28)
InChIKeyPHPUXYRXPHEJDF-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.82
Rot. Bonds4

About [4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] acetate

[4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] acetate (PubChem CID 8269) has the molecular formula C24H19NO5 and a molecular weight of 401.42 g/mol. Its IUPAC name is [4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] acetate
PubChem CID8269
Molecular FormulaC24H19NO5
Molecular Weight401.42 g/mol
Exact Mass401.13
IUPAC Name[4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28)
InChIKeyPHPUXYRXPHEJDF-UHFFFAOYSA-N
XLogP3.82
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] acetate?
The IUPAC name of [4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] acetate (CID 8269) is [4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] acetate?
The canonical SMILES for [4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] acetate is CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1.
What is the InChIKey of [4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] acetate?
The InChIKey is PHPUXYRXPHEJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28).
What are the key properties of [4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] acetate?
[4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] acetate has a molecular weight of 401.42 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] acetate is sourced from PubChem (CID 8269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).