[2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-formylphenoxy)acetate

C19H15NO5 — CID 4004655

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-formylphenoxy)acetate
SMILESO=Cc1ccc(OCC(=O)OCC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C19H15NO5/c21-10-13-5-7-14(8-6-13)24-12-19(23)25-11-18(22)16-9-20-17-4-2-1-3-15(16)17/h1-10,20H,11-12H2
InChIKeyVLMBHUXVNXVULG-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.79
Rot. Bonds7

About [2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-formylphenoxy)acetate

[2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-formylphenoxy)acetate (PubChem CID 4004655) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-formylphenoxy)acetate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-formylphenoxy)acetate
PubChem CID4004655
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-formylphenoxy)acetate
SMILESO=Cc1ccc(OCC(=O)OCC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C19H15NO5/c21-10-13-5-7-14(8-6-13)24-12-19(23)25-11-18(22)16-9-20-17-4-2-1-3-15(16)17/h1-10,20H,11-12H2
InChIKeyVLMBHUXVNXVULG-UHFFFAOYSA-N
XLogP2.79
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7694694
[2-(1H-indol-3-yl)-2-oxoethyl] 2-methoxyacetate
CID 7775914
[2-(1H-indol-3-yl)-2-oxoethyl] butanoate
CID 4687931
1-(1H-indol-3-yl)-2-(4-phenyldiazenylphenoxy)ethanone
CID 3534156
[2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate
CID 5137843
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 3496931
[2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate
CID 3362624
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6277924
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 6179575
[2-(1H-indol-3-yl)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 2122419
[2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
CID 4014387
[2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate
CID 2689629

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-formylphenoxy)acetate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-formylphenoxy)acetate (CID 4004655) is [2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-formylphenoxy)acetate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-formylphenoxy)acetate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-formylphenoxy)acetate is O=Cc1ccc(OCC(=O)OCC(=O)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-formylphenoxy)acetate?
The InChIKey is VLMBHUXVNXVULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5/c21-10-13-5-7-14(8-6-13)24-12-19(23)25-11-18(22)16-9-20-17-4-2-1-3-15(16)17/h1-10,20H,11-12H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-formylphenoxy)acetate?
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-formylphenoxy)acetate has a molecular weight of 337.33 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-formylphenoxy)acetate is sourced from PubChem (CID 4004655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).