3-(1-ethoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylic acid

C22H20N2O4 — CID 141171677

IUPAC3-(1-ethoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylic acid
SMILESCCOC(=O)c1cc(-c2cc(C(=O)O)c3cc(C)ccn23)n2ccc(C)cc12
InChIInChI=1S/C22H20N2O4/c1-4-28-22(27)16-12-20(24-8-6-14(3)10-18(16)24)19-11-15(21(25)26)17-9-13(2)5-7-23(17)19/h5-12H,4H2,1-3H3,(H,25,26)
InChIKeyDESVQUGIEWFHAQ-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.35
Rot. Bonds4

About 3-(1-ethoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylic acid

3-(1-ethoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylic acid (PubChem CID 141171677) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-(1-ethoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylic acid.

Molecular Properties

Compound Name3-(1-ethoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylic acid
PubChem CID141171677
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name3-(1-ethoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylic acid
SMILESCCOC(=O)c1cc(-c2cc(C(=O)O)c3cc(C)ccn23)n2ccc(C)cc12
InChIInChI=1S/C22H20N2O4/c1-4-28-22(27)16-12-20(24-8-6-14(3)10-18(16)24)19-11-15(21(25)26)17-9-13(2)5-7-23(17)19/h5-12H,4H2,1-3H3,(H,25,26)
InChIKeyDESVQUGIEWFHAQ-UHFFFAOYSA-N
XLogP4.35
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.35
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
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
Ethyl 1-[2-(2-fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazine-7-carboxylate
CID 44453075
Ethyl 3-methyl-1-(2-phenylethynyl)pyrrolo[1,2-a]pyrazine-7-carboxylate
CID 44453488
Ethyl 1-[2-(4-fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazine-7-carboxylate
CID 44453596
Diethyl 2-phenylindolizine-1,3-dicarboxylate
CID 44531961
Pyridin-4-ylmethyl 9-pentylcarbazole-3-carboxylate
CID 73355622
3-(Aminomethyl)-2-phenylindolizine-1-carboxylic acid
CID 132607269

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylic acid?
The IUPAC name of 3-(1-ethoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylic acid (CID 141171677) is 3-(1-ethoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylic acid.
What is the SMILES notation for 3-(1-ethoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylic acid?
The canonical SMILES for 3-(1-ethoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylic acid is CCOC(=O)c1cc(-c2cc(C(=O)O)c3cc(C)ccn23)n2ccc(C)cc12.
What is the InChIKey of 3-(1-ethoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylic acid?
The InChIKey is DESVQUGIEWFHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-4-28-22(27)16-12-20(24-8-6-14(3)10-18(16)24)19-11-15(21(25)26)17-9-13(2)5-7-23(17)19/h5-12H,4H2,1-3H3,(H,25,26).
What are the key properties of 3-(1-ethoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylic acid?
3-(1-ethoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylic acid has a molecular weight of 376.41 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylic acid is sourced from PubChem (CID 141171677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).