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

C24H27NO5 — CID 7904136

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1OCC
InChIInChI=1S/C24H27NO5/c1-4-6-13-29-21-12-11-17(14-22(21)28-5-2)24(27)30-15-20(26)23-16(3)25-19-10-8-7-9-18(19)23/h7-12,14,25H,4-6,13,15H2,1-3H3
InChIKeyNKDGZQZTPPAFOC-UHFFFAOYSA-N
MW409.48 g/mol
LogP5.09
Rot. Bonds10

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

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (PubChem CID 7904136) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
PubChem CID7904136
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1OCC
InChIInChI=1S/C24H27NO5/c1-4-6-13-29-21-12-11-17(14-22(21)28-5-2)24(27)30-15-20(26)23-16(3)25-19-10-8-7-9-18(19)23/h7-12,14,25H,4-6,13,15H2,1-3H3
InChIKeyNKDGZQZTPPAFOC-UHFFFAOYSA-N
XLogP5.09
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 55.09
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] 4-butoxy-3-ethoxybenzoate
CID 4035704
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] benzoate
CID 2689613
ethyl 4-[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7903289
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010293
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 16512585
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7209430
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7043789
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2689685
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2669339
ethyl 3,4-diethoxybenzoate
CID 586407
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 16556641
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416232

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (CID 7904136) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1OCC.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The InChIKey is NKDGZQZTPPAFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-4-6-13-29-21-12-11-17(14-22(21)28-5-2)24(27)30-15-20(26)23-16(3)25-19-10-8-7-9-18(19)23/h7-12,14,25H,4-6,13,15H2,1-3H3.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate has a molecular weight of 409.48 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is sourced from PubChem (CID 7904136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).