3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid

C22H22ClN3O3 — CID 22431024

IUPAC3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H22ClN3O3/c23-16-6-7-19-17(12-16)18(21(24-19)22(28)29)13-20(27)26-10-8-25(9-11-26)14-15-4-2-1-3-5-15/h1-7,12,24H,8-11,13-14H2,(H,28,29)
InChIKeyLIKICCLXJRHPEC-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.41
Rot. Bonds5

About 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid

3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid (PubChem CID 22431024) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid
PubChem CID22431024
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H22ClN3O3/c23-16-6-7-19-17(12-16)18(21(24-19)22(28)29)13-20(27)26-10-8-25(9-11-26)14-15-4-2-1-3-5-15/h1-7,12,24H,8-11,13-14H2,(H,28,29)
InChIKeyLIKICCLXJRHPEC-UHFFFAOYSA-N
XLogP3.41
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid (CID 22431024) is 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid?
The InChIKey is LIKICCLXJRHPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-16-6-7-19-17(12-16)18(21(24-19)22(28)29)13-20(27)26-10-8-25(9-11-26)14-15-4-2-1-3-5-15/h1-7,12,24H,8-11,13-14H2,(H,28,29).
What are the key properties of 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid?
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid has a molecular weight of 411.89 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 22431024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).