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

C23H26ClN3O3 — CID 171477480

IUPAC5-chloro-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc(N2CCN(C(O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)c(C)c1
InChIInChI=1S/C23H26ClN3O3/c1-14-3-6-20(15(2)11-14)26-7-9-27(10-8-26)21(28)13-18-17-12-16(24)4-5-19(17)25-22(18)23(29)30/h3-6,11-12,21,25,28H,7-10,13H2,1-2H3,(H,29,30)
InChIKeyPXTDDAZGNXRLLR-UHFFFAOYSA-N
MW427.93 g/mol
LogP3.82
Rot. Bonds5

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

5-chloro-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid (PubChem CID 171477480) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 5-chloro-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid
PubChem CID171477480
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name5-chloro-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc(N2CCN(C(O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)c(C)c1
InChIInChI=1S/C23H26ClN3O3/c1-14-3-6-20(15(2)11-14)26-7-9-27(10-8-26)21(28)13-18-17-12-16(24)4-5-19(17)25-22(18)23(29)30/h3-6,11-12,21,25,28H,7-10,13H2,1-2H3,(H,29,30)
InChIKeyPXTDDAZGNXRLLR-UHFFFAOYSA-N
XLogP3.82
TPSA79.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 53.82
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-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid
CID 171477492
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
(2R)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetic acid
CID 51720856
5-chloro-3-[2-(5-chloro-N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431028
(2,5-dichlorophenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 71822663
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
1-butan-2-yl-4-(2,4-dimethylphenyl)piperazine
CID 173374498
5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid
CID 94949083
5-chloro-3-(2,4-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 506872
5-chloro-3-[2-(N-ethyl-3,4-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 6621510

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid (CID 171477480) is 5-chloro-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid is Cc1ccc(N2CCN(C(O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)c(C)c1.
What is the InChIKey of 5-chloro-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid?
The InChIKey is PXTDDAZGNXRLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-14-3-6-20(15(2)11-14)26-7-9-27(10-8-26)21(28)13-18-17-12-16(24)4-5-19(17)25-22(18)23(29)30/h3-6,11-12,21,25,28H,7-10,13H2,1-2H3,(H,29,30).
What are the key properties of 5-chloro-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid has a molecular weight of 427.93 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 171477480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).