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

C23H24ClN3O3 — CID 3237041

IUPAC5-chloro-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCc1cccc(N2CCN(C(=O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)c1C
InChIInChI=1S/C23H24ClN3O3/c1-14-4-3-5-20(15(14)2)26-8-10-27(11-9-26)21(28)13-18-17-12-16(24)6-7-19(17)25-22(18)23(29)30/h3-7,12,25H,8-11,13H2,1-2H3,(H,29,30)
InChIKeyDKPWDKDIPZQOLB-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.03
Rot. Bonds4

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

5-chloro-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 3237041) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 5-chloro-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID3237041
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name5-chloro-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCc1cccc(N2CCN(C(=O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)c1C
InChIInChI=1S/C23H24ClN3O3/c1-14-4-3-5-20(15(14)2)26-8-10-27(11-9-26)21(28)13-18-17-12-16(24)6-7-19(17)25-22(18)23(29)30/h3-7,12,25H,8-11,13H2,1-2H3,(H,29,30)
InChIKeyDKPWDKDIPZQOLB-UHFFFAOYSA-N
XLogP4.03
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-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 5-chloro-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 3237041) is 5-chloro-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid is Cc1cccc(N2CCN(C(=O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)c1C.
What is the InChIKey of 5-chloro-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is DKPWDKDIPZQOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-14-4-3-5-20(15(14)2)26-8-10-27(11-9-26)21(28)13-18-17-12-16(24)6-7-19(17)25-22(18)23(29)30/h3-7,12,25H,8-11,13H2,1-2H3,(H,29,30).
What are the key properties of 5-chloro-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 425.92 g/mol, XLogP of 4.03, 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-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 3237041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).