ethyl 2-[5-hydroxy-2-(4-phenoxybenzoyl)indol-1-yl]acetate

C25H21NO5 — CID 51346854

IUPACethyl 2-[5-hydroxy-2-(4-phenoxybenzoyl)indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C(=O)c2ccc(Oc3ccccc3)cc2)cc2cc(O)ccc21
InChIInChI=1S/C25H21NO5/c1-2-30-24(28)16-26-22-13-10-19(27)14-18(22)15-23(26)25(29)17-8-11-21(12-9-17)31-20-6-4-3-5-7-20/h3-15,27H,2,16H2,1H3
InChIKeyZQAYNLPETGTQLK-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.93
Rot. Bonds7

About ethyl 2-[5-hydroxy-2-(4-phenoxybenzoyl)indol-1-yl]acetate

ethyl 2-[5-hydroxy-2-(4-phenoxybenzoyl)indol-1-yl]acetate (PubChem CID 51346854) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl 2-[5-hydroxy-2-(4-phenoxybenzoyl)indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-hydroxy-2-(4-phenoxybenzoyl)indol-1-yl]acetate
PubChem CID51346854
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Nameethyl 2-[5-hydroxy-2-(4-phenoxybenzoyl)indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C(=O)c2ccc(Oc3ccccc3)cc2)cc2cc(O)ccc21
InChIInChI=1S/C25H21NO5/c1-2-30-24(28)16-26-22-13-10-19(27)14-18(22)15-23(26)25(29)17-8-11-21(12-9-17)31-20-6-4-3-5-7-20/h3-15,27H,2,16H2,1H3
InChIKeyZQAYNLPETGTQLK-UHFFFAOYSA-N
XLogP4.93
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-hydroxy-2-(4-phenoxybenzoyl)indol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-hydroxy-2-(4-phenoxybenzoyl)indol-1-yl]acetate (CID 51346854) is ethyl 2-[5-hydroxy-2-(4-phenoxybenzoyl)indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-hydroxy-2-(4-phenoxybenzoyl)indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-hydroxy-2-(4-phenoxybenzoyl)indol-1-yl]acetate is CCOC(=O)Cn1c(C(=O)c2ccc(Oc3ccccc3)cc2)cc2cc(O)ccc21.
What is the InChIKey of ethyl 2-[5-hydroxy-2-(4-phenoxybenzoyl)indol-1-yl]acetate?
The InChIKey is ZQAYNLPETGTQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-2-30-24(28)16-26-22-13-10-19(27)14-18(22)15-23(26)25(29)17-8-11-21(12-9-17)31-20-6-4-3-5-7-20/h3-15,27H,2,16H2,1H3.
What are the key properties of ethyl 2-[5-hydroxy-2-(4-phenoxybenzoyl)indol-1-yl]acetate?
ethyl 2-[5-hydroxy-2-(4-phenoxybenzoyl)indol-1-yl]acetate has a molecular weight of 415.45 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-hydroxy-2-(4-phenoxybenzoyl)indol-1-yl]acetate is sourced from PubChem (CID 51346854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).