3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid

C19H23N3O5 — CID 4226870

IUPAC3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)CC1
InChIInChI=1S/C19H23N3O5/c1-3-27-19(26)22-10-8-21(9-11-22)16(23)12-14-13-6-4-5-7-15(13)20(2)17(14)18(24)25/h4-7H,3,8-12H2,1-2H3,(H,24,25)
InChIKeyITTYVZVVJVTTRP-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.72
Rot. Bonds4

About 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid

3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid (PubChem CID 4226870) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid
PubChem CID4226870
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)CC1
InChIInChI=1S/C19H23N3O5/c1-3-27-19(26)22-10-8-21(9-11-22)16(23)12-14-13-6-4-5-7-15(13)20(2)17(14)18(24)25/h4-7H,3,8-12H2,1-2H3,(H,24,25)
InChIKeyITTYVZVVJVTTRP-UHFFFAOYSA-N
XLogP1.72
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.72
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid (CID 4226870) is 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid is CCOC(=O)N1CCN(C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)CC1.
What is the InChIKey of 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The InChIKey is ITTYVZVVJVTTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-3-27-19(26)22-10-8-21(9-11-22)16(23)12-14-13-6-4-5-7-15(13)20(2)17(14)18(24)25/h4-7H,3,8-12H2,1-2H3,(H,24,25).
What are the key properties of 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 4226870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).