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

C22H22ClN3O3 — CID 166164206

IUPAC5-chloro-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc(N2CCN(C(=O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)cc1
InChIInChI=1S/C22H22ClN3O3/c1-14-2-5-16(6-3-14)25-8-10-26(11-9-25)20(27)13-18-17-12-15(23)4-7-19(17)24-21(18)22(28)29/h2-7,12,24H,8-11,13H2,1H3,(H,28,29)
InChIKeyOPZRSIKBNRSHIB-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.72
Rot. Bonds4

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

5-chloro-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 166164206) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 5-chloro-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID166164206
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name5-chloro-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc(N2CCN(C(=O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)cc1
InChIInChI=1S/C22H22ClN3O3/c1-14-2-5-16(6-3-14)25-8-10-26(11-9-25)20(27)13-18-17-12-15(23)4-7-19(17)24-21(18)22(28)29/h2-7,12,24H,8-11,13H2,1H3,(H,28,29)
InChIKeyOPZRSIKBNRSHIB-UHFFFAOYSA-N
XLogP3.72
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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-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
5-chloro-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid
CID 171477480
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-chloro-N-[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1H-indol-3-yl]benzamide
CID 46391863
3-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22423403
2-(5-chloro-1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 110620099

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 166164206) is 5-chloro-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid is Cc1ccc(N2CCN(C(=O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)cc1.
What is the InChIKey of 5-chloro-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is OPZRSIKBNRSHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-14-2-5-16(6-3-14)25-8-10-26(11-9-25)20(27)13-18-17-12-15(23)4-7-19(17)24-21(18)22(28)29/h2-7,12,24H,8-11,13H2,1H3,(H,28,29).
What are the key properties of 5-chloro-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 411.89 g/mol, XLogP of 3.72, 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-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 166164206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).