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

C22H23Cl2N3O3 — CID 171477492

IUPAC5-chloro-3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid
SMILESCc1c(Cl)cccc1N1CCN(C(O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)CC1
InChIInChI=1S/C22H23Cl2N3O3/c1-13-17(24)3-2-4-19(13)26-7-9-27(10-8-26)20(28)12-16-15-11-14(23)5-6-18(15)25-21(16)22(29)30/h2-6,11,20,25,28H,7-10,12H2,1H3,(H,29,30)
InChIKeyVYJZTDMGOCEWOU-UHFFFAOYSA-N
MW448.35 g/mol
LogP4.16
Rot. Bonds5

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

5-chloro-3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid (PubChem CID 171477492) has the molecular formula C22H23Cl2N3O3 and a molecular weight of 448.35 g/mol. Its IUPAC name is 5-chloro-3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid
PubChem CID171477492
Molecular FormulaC22H23Cl2N3O3
Molecular Weight448.35 g/mol
Exact Mass447.11
IUPAC Name5-chloro-3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid
SMILESCc1c(Cl)cccc1N1CCN(C(O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)CC1
InChIInChI=1S/C22H23Cl2N3O3/c1-13-17(24)3-2-4-19(13)26-7-9-27(10-8-26)20(28)12-16-15-11-14(23)5-6-18(15)25-21(16)22(29)30/h2-6,11,20,25,28H,7-10,12H2,1H3,(H,29,30)
InChIKeyVYJZTDMGOCEWOU-UHFFFAOYSA-N
XLogP4.16
TPSA79.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 54.16
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-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid
CID 171477480
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
methyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 1414494
5-chloro-3-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid
CID 166164217
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113076730
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 113076731
N-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]-1,2,3,4-tetrahydrocyclopenta[b]indole-7-carboxamide;hydrochloride
CID 70221483
3-[2-[4-(4-carboxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid
CID 166164220
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 113076702
5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid
CID 94949083
5-chloro-3-[2-(5-chloro-N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431028

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid (CID 171477492) is 5-chloro-3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid is Cc1c(Cl)cccc1N1CCN(C(O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)CC1.
What is the InChIKey of 5-chloro-3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid?
The InChIKey is VYJZTDMGOCEWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O3/c1-13-17(24)3-2-4-19(13)26-7-9-27(10-8-26)20(28)12-16-15-11-14(23)5-6-18(15)25-21(16)22(29)30/h2-6,11,20,25,28H,7-10,12H2,1H3,(H,29,30).
What are the key properties of 5-chloro-3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid has a molecular weight of 448.35 g/mol, XLogP of 4.16, 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-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxyethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 171477492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).