3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid

C21H26N2O5 — CID 3236848

IUPAC3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
SMILESCCOC(=O)C1CCN(C(=O)Cc2c(C(=O)O)n(CC)c3ccccc23)CC1
InChIInChI=1S/C21H26N2O5/c1-3-23-17-8-6-5-7-15(17)16(19(23)20(25)26)13-18(24)22-11-9-14(10-12-22)21(27)28-4-2/h5-8,14H,3-4,9-13H2,1-2H3,(H,25,26)
InChIKeyUICRGRKWQPFXOF-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.70
Rot. Bonds6

About 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid

3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid (PubChem CID 3236848) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
PubChem CID3236848
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
SMILESCCOC(=O)C1CCN(C(=O)Cc2c(C(=O)O)n(CC)c3ccccc23)CC1
InChIInChI=1S/C21H26N2O5/c1-3-23-17-8-6-5-7-15(17)16(19(23)20(25)26)13-18(24)22-11-9-14(10-12-22)21(27)28-4-2/h5-8,14H,3-4,9-13H2,1-2H3,(H,25,26)
InChIKeyUICRGRKWQPFXOF-UHFFFAOYSA-N
XLogP2.70
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-Cyclohexyl-1-(2-morpholin-4-YL-2-oxoethyl)-2-phenyl-1H-indole-6-carboxylic acid
CID 4369534
1H-Indole-2-carboxylic acid, 1-methyl-
CID 27695
3-formyl-1-(4-vinylbenzyl)-1H-indole-2-carboxylic acid
CID 3544180
1-(2-fluorobenzyl)-3-formyl-1H-indole-2-carboxylic acid
CID 3640365
5-Fluoro-1-methyl-1H-indole-2-carboxylic acid
CID 662546
3-formyl-1-methyl-1H-indole-2-carboxylic acid
CID 4777913
1-Methyl-3-({methyl[4-(propan-2-YL)phenyl]carbamoyl}methyl)-1H-indole-2-carboxylic acid
CID 3423834
3-{[(4-Ethoxyphenyl)carbamoyl]methyl}-1-methyl-1H-indole-2-carboxylic acid
CID 4226872
1-(2-Oxo-2-p-tolyl-ethyl)-1H-indole-2-carboxylic acid
CID 6489279
ethyl {3-hydroxy-2-oxo-3-[2-oxo-2-(pyridin-2-yl)ethyl]-2,3-dihydro-1H-indol-1-yl}acetate
CID 2927588
1-(2,5-dimethylbenzyl)-3-formyl-1H-indole-2-carboxylic acid
CID 5072669
4-{4-[1-(2-ethoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}benzoic acid
CID 9822631

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The IUPAC name of 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid (CID 3236848) is 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid is CCOC(=O)C1CCN(C(=O)Cc2c(C(=O)O)n(CC)c3ccccc23)CC1.
What is the InChIKey of 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The InChIKey is UICRGRKWQPFXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-3-23-17-8-6-5-7-15(17)16(19(23)20(25)26)13-18(24)22-11-9-14(10-12-22)21(27)28-4-2/h5-8,14H,3-4,9-13H2,1-2H3,(H,25,26).
What are the key properties of 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid is sourced from PubChem (CID 3236848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).