5-chloro-3-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid

C21H17Cl4N3O3 — CID 166164217

IUPAC5-chloro-3-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2cc(Cl)c(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H17Cl4N3O3/c22-11-1-2-17-13(7-11)14(20(26-17)21(30)31)10-18(29)28-5-3-27(4-6-28)12-8-15(23)19(25)16(24)9-12/h1-2,7-9,26H,3-6,10H2,(H,30,31)
InChIKeyWQKUUOGWLMJUQY-UHFFFAOYSA-N
MW501.20 g/mol
LogP5.37
Rot. Bonds4

About 5-chloro-3-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid

5-chloro-3-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid (PubChem CID 166164217) has the molecular formula C21H17Cl4N3O3 and a molecular weight of 501.20 g/mol. Its IUPAC name is 5-chloro-3-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid
PubChem CID166164217
Molecular FormulaC21H17Cl4N3O3
Molecular Weight501.20 g/mol
Exact Mass499.00
IUPAC Name5-chloro-3-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2cc(Cl)c(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H17Cl4N3O3/c22-11-1-2-17-13(7-11)14(20(26-17)21(30)31)10-18(29)28-5-3-27(4-6-28)12-8-15(23)19(25)16(24)9-12/h1-2,7-9,26H,3-6,10H2,(H,30,31)
InChIKeyWQKUUOGWLMJUQY-UHFFFAOYSA-N
XLogP5.37
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.20
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-(4-carboxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid
CID 166164220
5-chloro-3-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 166164214
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
2-cyclopentyl-1-[4-(3,5-dichloro-1H-indole-2-carbonyl)piperazin-1-yl]ethanone
CID 55912749
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
5-chloro-3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid
CID 171477492
5-chloro-3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431016
3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
CID 4648254
5-chloro-3-[2-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 25016841

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid (CID 166164217) is 5-chloro-3-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2cc(Cl)c(Cl)c(Cl)c2)CC1.
What is the InChIKey of 5-chloro-3-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid?
The InChIKey is WQKUUOGWLMJUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl4N3O3/c22-11-1-2-17-13(7-11)14(20(26-17)21(30)31)10-18(29)28-5-3-27(4-6-28)12-8-15(23)19(25)16(24)9-12/h1-2,7-9,26H,3-6,10H2,(H,30,31).
What are the key properties of 5-chloro-3-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid has a molecular weight of 501.20 g/mol, XLogP of 5.37, 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-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 166164217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).