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

C22H20ClN3O5 — CID 166164220

IUPAC3-[2-[4-(4-carboxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)cc1
InChIInChI=1S/C22H20ClN3O5/c23-14-3-6-18-16(11-14)17(20(24-18)22(30)31)12-19(27)26-9-7-25(8-10-26)15-4-1-13(2-5-15)21(28)29/h1-6,11,24H,7-10,12H2,(H,28,29)(H,30,31)
InChIKeyKYBKFFGSXOSKJG-UHFFFAOYSA-N
MW441.87 g/mol
LogP3.11
Rot. Bonds5

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

3-[2-[4-(4-carboxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid (PubChem CID 166164220) has the molecular formula C22H20ClN3O5 and a molecular weight of 441.87 g/mol. Its IUPAC name is 3-[2-[4-(4-carboxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[4-(4-carboxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid
PubChem CID166164220
Molecular FormulaC22H20ClN3O5
Molecular Weight441.87 g/mol
Exact Mass441.11
IUPAC Name3-[2-[4-(4-carboxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)cc1
InChIInChI=1S/C22H20ClN3O5/c23-14-3-6-18-16(11-14)17(20(24-18)22(30)31)12-19(27)26-9-7-25(8-10-26)15-4-1-13(2-5-15)21(28)29/h1-6,11,24H,7-10,12H2,(H,28,29)(H,30,31)
InChIKeyKYBKFFGSXOSKJG-UHFFFAOYSA-N
XLogP3.11
TPSA113.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 166164206
5-chloro-3-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid
CID 166164217
5-chloro-3-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 166164214
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-(5-chloro-1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 110620099
5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid
CID 94949083
2-(2-methyl-1H-indol-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 31853042
5-chloro-3-[2-(5-chloro-N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431028
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 113211873
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
6-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29139165

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-carboxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-[4-(4-carboxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid (CID 166164220) is 3-[2-[4-(4-carboxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-[4-(4-carboxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-[4-(4-carboxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid is O=C(O)c1ccc(N2CCN(C(=O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)cc1.
What is the InChIKey of 3-[2-[4-(4-carboxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid?
The InChIKey is KYBKFFGSXOSKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O5/c23-14-3-6-18-16(11-14)17(20(24-18)22(30)31)12-19(27)26-9-7-25(8-10-26)15-4-1-13(2-5-15)21(28)29/h1-6,11,24H,7-10,12H2,(H,28,29)(H,30,31).
What are the key properties of 3-[2-[4-(4-carboxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid?
3-[2-[4-(4-carboxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid has a molecular weight of 441.87 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-carboxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 166164220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).