[2-(1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate

C23H25NO5 — CID 4035704

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1OCC
InChIInChI=1S/C23H25NO5/c1-3-5-12-28-21-11-10-16(13-22(21)27-4-2)23(26)29-15-20(25)18-14-24-19-9-7-6-8-17(18)19/h6-11,13-14,24H,3-5,12,15H2,1-2H3
InChIKeyCTXFWYUTGBFORT-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.79
Rot. Bonds10

About [2-(1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate

[2-(1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (PubChem CID 4035704) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
PubChem CID4035704
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1OCC
InChIInChI=1S/C23H25NO5/c1-3-5-12-28-21-11-10-16(13-22(21)27-4-2)23(26)29-15-20(25)18-14-24-19-9-7-6-8-17(18)19/h6-11,13-14,24H,3-5,12,15H2,1-2H3
InChIKeyCTXFWYUTGBFORT-UHFFFAOYSA-N
XLogP4.79
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 6038754
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904136
[2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
CID 4014387
[2-(1H-indol-3-yl)-2-oxoethyl] 3,5-difluorobenzoate
CID 4030553
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 16556641
[2-(1H-indol-3-yl)-2-oxoethyl] butanoate
CID 4687931
[2-(1H-indol-3-yl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 4311895
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903355
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904138
[2-(1H-indol-3-yl)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 2472823
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 32796960
ethyl 3,4-diethoxybenzoate
CID 586407

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (CID 4035704) is [2-(1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1OCC.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The InChIKey is CTXFWYUTGBFORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-3-5-12-28-21-11-10-16(13-22(21)27-4-2)23(26)29-15-20(25)18-14-24-19-9-7-6-8-17(18)19/h6-11,13-14,24H,3-5,12,15H2,1-2H3.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate has a molecular weight of 395.46 g/mol, XLogP of 4.79, 10 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] 4-butoxy-3-ethoxybenzoate is sourced from PubChem (CID 4035704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).