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

C21H18Cl3N3O3 — CID 166164214

IUPAC5-chloro-3-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C21H18Cl3N3O3/c22-12-1-3-17-14(9-12)15(20(25-17)21(29)30)11-19(28)27-7-5-26(6-8-27)18-4-2-13(23)10-16(18)24/h1-4,9-10,25H,5-8,11H2,(H,29,30)
InChIKeySPKFQDHBSQCDMH-UHFFFAOYSA-N
MW466.75 g/mol
LogP4.72
Rot. Bonds4

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

5-chloro-3-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 166164214) has the molecular formula C21H18Cl3N3O3 and a molecular weight of 466.75 g/mol. Its IUPAC name is 5-chloro-3-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID166164214
Molecular FormulaC21H18Cl3N3O3
Molecular Weight466.75 g/mol
Exact Mass465.04
IUPAC Name5-chloro-3-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C21H18Cl3N3O3/c22-12-1-3-17-14(9-12)15(20(25-17)21(29)30)11-19(28)27-7-5-26(6-8-27)18-4-2-13(23)10-16(18)24/h1-4,9-10,25H,5-8,11H2,(H,29,30)
InChIKeySPKFQDHBSQCDMH-UHFFFAOYSA-N
XLogP4.72
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.75
LogP ≤ 54.72
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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Related Compounds

5-chloro-3-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid
CID 166164217
3-[2-[4-(4-carboxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid
CID 166164220
5-chloro-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 166164206
2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 113211930
2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 113211979
5-chloro-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid
CID 171477480
5-chloro-3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid
CID 171477492
1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 113080214
5-chloro-3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431016
5-chloro-3-[2-(5-chloro-N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431028
5-chloro-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431017
2-(2,4-dichlorophenyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 2437970

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 166164214) is 5-chloro-3-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 5-chloro-3-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is SPKFQDHBSQCDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N3O3/c22-12-1-3-17-14(9-12)15(20(25-17)21(29)30)11-19(28)27-7-5-26(6-8-27)18-4-2-13(23)10-16(18)24/h1-4,9-10,25H,5-8,11H2,(H,29,30).
What are the key properties of 5-chloro-3-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 466.75 g/mol, XLogP of 4.72, 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-(2,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 166164214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).