[4-[2-oxo-3-(4-propanoyloxyphenyl)-1H-indol-3-yl]phenyl] propanoate

C26H23NO5 — CID 170900337

IUPAC[4-[2-oxo-3-(4-propanoyloxyphenyl)-1H-indol-3-yl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C2(c3ccc(OC(=O)CC)cc3)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C26H23NO5/c1-3-23(28)31-19-13-9-17(10-14-19)26(21-7-5-6-8-22(21)27-25(26)30)18-11-15-20(16-12-18)32-24(29)4-2/h5-16H,3-4H2,1-2H3,(H,27,30)
InChIKeyCPVBCDLXWGSXAL-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.60
Rot. Bonds6

About [4-[2-oxo-3-(4-propanoyloxyphenyl)-1H-indol-3-yl]phenyl] propanoate

[4-[2-oxo-3-(4-propanoyloxyphenyl)-1H-indol-3-yl]phenyl] propanoate (PubChem CID 170900337) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is [4-[2-oxo-3-(4-propanoyloxyphenyl)-1H-indol-3-yl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[2-oxo-3-(4-propanoyloxyphenyl)-1H-indol-3-yl]phenyl] propanoate
PubChem CID170900337
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name[4-[2-oxo-3-(4-propanoyloxyphenyl)-1H-indol-3-yl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C2(c3ccc(OC(=O)CC)cc3)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C26H23NO5/c1-3-23(28)31-19-13-9-17(10-14-19)26(21-7-5-6-8-22(21)27-25(26)30)18-11-15-20(16-12-18)32-24(29)4-2/h5-16H,3-4H2,1-2H3,(H,27,30)
InChIKeyCPVBCDLXWGSXAL-UHFFFAOYSA-N
XLogP4.60
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.60
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-[2-oxo-3-(4-propanoyloxyphenyl)-1H-indol-3-yl]phenyl] propanoate?
The IUPAC name of [4-[2-oxo-3-(4-propanoyloxyphenyl)-1H-indol-3-yl]phenyl] propanoate (CID 170900337) is [4-[2-oxo-3-(4-propanoyloxyphenyl)-1H-indol-3-yl]phenyl] propanoate.
What is the SMILES notation for [4-[2-oxo-3-(4-propanoyloxyphenyl)-1H-indol-3-yl]phenyl] propanoate?
The canonical SMILES for [4-[2-oxo-3-(4-propanoyloxyphenyl)-1H-indol-3-yl]phenyl] propanoate is CCC(=O)Oc1ccc(C2(c3ccc(OC(=O)CC)cc3)C(=O)Nc3ccccc32)cc1.
What is the InChIKey of [4-[2-oxo-3-(4-propanoyloxyphenyl)-1H-indol-3-yl]phenyl] propanoate?
The InChIKey is CPVBCDLXWGSXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c1-3-23(28)31-19-13-9-17(10-14-19)26(21-7-5-6-8-22(21)27-25(26)30)18-11-15-20(16-12-18)32-24(29)4-2/h5-16H,3-4H2,1-2H3,(H,27,30).
What are the key properties of [4-[2-oxo-3-(4-propanoyloxyphenyl)-1H-indol-3-yl]phenyl] propanoate?
[4-[2-oxo-3-(4-propanoyloxyphenyl)-1H-indol-3-yl]phenyl] propanoate has a molecular weight of 429.47 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-oxo-3-(4-propanoyloxyphenyl)-1H-indol-3-yl]phenyl] propanoate is sourced from PubChem (CID 170900337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).