3-(1-ethoxycarbonylindolizin-3-yl)indolizine-1-carboxylic acid

C20H16N2O4 — CID 141171669

IUPAC3-(1-ethoxycarbonylindolizin-3-yl)indolizine-1-carboxylic acid
SMILESCCOC(=O)c1cc(-c2cc(C(=O)O)c3ccccn23)n2ccccc12
InChIInChI=1S/C20H16N2O4/c1-2-26-20(25)14-12-18(22-10-6-4-8-16(14)22)17-11-13(19(23)24)15-7-3-5-9-21(15)17/h3-12H,2H2,1H3,(H,23,24)
InChIKeyOIQKDRQPHYATRU-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.73
Rot. Bonds4

About 3-(1-ethoxycarbonylindolizin-3-yl)indolizine-1-carboxylic acid

3-(1-ethoxycarbonylindolizin-3-yl)indolizine-1-carboxylic acid (PubChem CID 141171669) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 3-(1-ethoxycarbonylindolizin-3-yl)indolizine-1-carboxylic acid.

Molecular Properties

Compound Name3-(1-ethoxycarbonylindolizin-3-yl)indolizine-1-carboxylic acid
PubChem CID141171669
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name3-(1-ethoxycarbonylindolizin-3-yl)indolizine-1-carboxylic acid
SMILESCCOC(=O)c1cc(-c2cc(C(=O)O)c3ccccn23)n2ccccc12
InChIInChI=1S/C20H16N2O4/c1-2-26-20(25)14-12-18(22-10-6-4-8-16(14)22)17-11-13(19(23)24)15-7-3-5-9-21(15)17/h3-12H,2H2,1H3,(H,23,24)
InChIKeyOIQKDRQPHYATRU-UHFFFAOYSA-N
XLogP3.73
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4'-(Methoxycarbonyl)-[2,2'-bipyridine]-4-carboxylic acid
CID 25138011
Ethyl 2-(3-aminophenyl)indolizine-1-carboxylate
CID 1481502
1-Cyclohexyl-2-phenylindolizine-6-carboxylic acid
CID 16072892
2,2'-Bipyridine-4,5'-dicarboxylic acid
CID 60018837
3-Cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-phenyl-pyrrolo[3,2-b]pyridine-6-carboxylic acid
CID 11350255
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate
CID 118436681
Methyl indolizine-2-carboxylate
CID 600232
Diethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 12088573
Ethyl 2-(4-fluorophenyl)indolizine-1-carboxylate
CID 1491186
Ethyl 2-(4-methylphenyl)-1-indolizinecarboxylate
CID 2763671
3-Ethyl 1-methyl indolizine-1,3-dicarboxylate
CID 14688916
Ethyl 1-[2-(2-fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazine-7-carboxylate
CID 44453075

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxycarbonylindolizin-3-yl)indolizine-1-carboxylic acid?
The IUPAC name of 3-(1-ethoxycarbonylindolizin-3-yl)indolizine-1-carboxylic acid (CID 141171669) is 3-(1-ethoxycarbonylindolizin-3-yl)indolizine-1-carboxylic acid.
What is the SMILES notation for 3-(1-ethoxycarbonylindolizin-3-yl)indolizine-1-carboxylic acid?
The canonical SMILES for 3-(1-ethoxycarbonylindolizin-3-yl)indolizine-1-carboxylic acid is CCOC(=O)c1cc(-c2cc(C(=O)O)c3ccccn23)n2ccccc12.
What is the InChIKey of 3-(1-ethoxycarbonylindolizin-3-yl)indolizine-1-carboxylic acid?
The InChIKey is OIQKDRQPHYATRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-2-26-20(25)14-12-18(22-10-6-4-8-16(14)22)17-11-13(19(23)24)15-7-3-5-9-21(15)17/h3-12H,2H2,1H3,(H,23,24).
What are the key properties of 3-(1-ethoxycarbonylindolizin-3-yl)indolizine-1-carboxylic acid?
3-(1-ethoxycarbonylindolizin-3-yl)indolizine-1-carboxylic acid has a molecular weight of 348.36 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxycarbonylindolizin-3-yl)indolizine-1-carboxylic acid is sourced from PubChem (CID 141171669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).