[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate

C20H17NO4 — CID 7669451

IUPAC[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate
SMILESCCc1cccc2c(C(=O)COC(=O)c3ccc(C=O)cc3)c[nH]c12
InChIInChI=1S/C20H17NO4/c1-2-14-4-3-5-16-17(10-21-19(14)16)18(23)12-25-20(24)15-8-6-13(11-22)7-9-15/h3-11,21H,2,12H2,1H3
InChIKeyGUXLCOVYNJLIBR-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.58
Rot. Bonds6

About [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate

[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate (PubChem CID 7669451) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate
PubChem CID7669451
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate
SMILESCCc1cccc2c(C(=O)COC(=O)c3ccc(C=O)cc3)c[nH]c12
InChIInChI=1S/C20H17NO4/c1-2-14-4-3-5-16-17(10-21-19(14)16)18(23)12-25-20(24)15-8-6-13(11-22)7-9-15/h3-11,21H,2,12H2,1H3
InChIKeyGUXLCOVYNJLIBR-UHFFFAOYSA-N
XLogP3.58
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239576
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-nitrobenzoate
CID 7859423
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 7483516
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 8002292
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7765173
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-carbamoylfuran-3-carboxylate
CID 166212387
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204548
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 8015250
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 16512597
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8015249
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7649508
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-carbamoylpyridine-2-carboxylate
CID 166376118

Frequently Asked Questions

What is the IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate (CID 7669451) is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate is CCc1cccc2c(C(=O)COC(=O)c3ccc(C=O)cc3)c[nH]c12.
What is the InChIKey of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate?
The InChIKey is GUXLCOVYNJLIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-2-14-4-3-5-16-17(10-21-19(14)16)18(23)12-25-20(24)15-8-6-13(11-22)7-9-15/h3-11,21H,2,12H2,1H3.
What are the key properties of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate?
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate has a molecular weight of 335.36 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 7669451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).