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

C21H19Cl2N3O3 — CID 22431021

IUPAC5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H19Cl2N3O3/c22-13-2-1-3-15(10-13)25-6-8-26(9-7-25)19(27)12-17-16-11-14(23)4-5-18(16)24-20(17)21(28)29/h1-5,10-11,24H,6-9,12H2,(H,28,29)
InChIKeyLCAXOMIZMQVUMW-UHFFFAOYSA-N
MW432.31 g/mol
LogP4.06
Rot. Bonds4

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

5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 22431021) has the molecular formula C21H19Cl2N3O3 and a molecular weight of 432.31 g/mol. Its IUPAC name is 5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID22431021
Molecular FormulaC21H19Cl2N3O3
Molecular Weight432.31 g/mol
Exact Mass431.08
IUPAC Name5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H19Cl2N3O3/c22-13-2-1-3-15(10-13)25-6-8-26(9-7-25)19(27)12-17-16-11-14(23)4-5-18(16)24-20(17)21(28)29/h1-5,10-11,24H,6-9,12H2,(H,28,29)
InChIKeyLCAXOMIZMQVUMW-UHFFFAOYSA-N
XLogP4.06
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 22431021) is 5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is LCAXOMIZMQVUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3/c22-13-2-1-3-15(10-13)25-6-8-26(9-7-25)19(27)12-17-16-11-14(23)4-5-18(16)24-20(17)21(28)29/h1-5,10-11,24H,6-9,12H2,(H,28,29).
What are the key properties of 5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 432.31 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 22431021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).