ethyl 2-[3-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate

C24H27Cl2N3O2 — CID 139629685

IUPACethyl 2-[3-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CCN2CCN(c3cc(Cl)cc(Cl)c3)CC2)c2ccccc21
InChIInChI=1S/C24H27Cl2N3O2/c1-2-31-24(30)17-29-16-18(22-5-3-4-6-23(22)29)7-8-27-9-11-28(12-10-27)21-14-19(25)13-20(26)15-21/h3-6,13-16H,2,7-12,17H2,1H3
InChIKeyFQTBNSHLRYFPMG-UHFFFAOYSA-N
MW460.41 g/mol
LogP4.88
Rot. Bonds7

About ethyl 2-[3-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate

ethyl 2-[3-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate (PubChem CID 139629685) has the molecular formula C24H27Cl2N3O2 and a molecular weight of 460.41 g/mol. Its IUPAC name is ethyl 2-[3-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate
PubChem CID139629685
Molecular FormulaC24H27Cl2N3O2
Molecular Weight460.41 g/mol
Exact Mass459.15
IUPAC Nameethyl 2-[3-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CCN2CCN(c3cc(Cl)cc(Cl)c3)CC2)c2ccccc21
InChIInChI=1S/C24H27Cl2N3O2/c1-2-31-24(30)17-29-16-18(22-5-3-4-6-23(22)29)7-8-27-9-11-28(12-10-27)21-14-19(25)13-20(26)15-21/h3-6,13-16H,2,7-12,17H2,1H3
InChIKeyFQTBNSHLRYFPMG-UHFFFAOYSA-N
XLogP4.88
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3-[2-[4-(2-piperidin-1-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate;hydrochloride
CID 139629694
ethyl 2-[3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate
CID 67842030
ethyl 2-[3-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate
CID 139629760
ethyl 2-[3-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]indol-1-yl]acetate
CID 139629777
ethyl 2-(3-ethylindol-1-yl)acetate
CID 59177495
ethyl 2-[3-[(cyclopropylamino)methyl]indol-1-yl]acetate
CID 58005918
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
ethyl 2-(3-butanoylindol-1-yl)acetate
CID 4517747
methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649
ethane;ethyl 2-(3-ethenylindol-1-yl)acetate
CID 145169068
5-bromo-2-methylbenzene-1,3-dicarboxylic acid;ethyl 2-[1-(2-phenylethyl)indol-3-yl]acetate
CID 174313941
ethyl 4-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]acetyl]piperazine-1-carboxylate
CID 41108922

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate (CID 139629685) is ethyl 2-[3-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate is CCOC(=O)Cn1cc(CCN2CCN(c3cc(Cl)cc(Cl)c3)CC2)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate?
The InChIKey is FQTBNSHLRYFPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O2/c1-2-31-24(30)17-29-16-18(22-5-3-4-6-23(22)29)7-8-27-9-11-28(12-10-27)21-14-19(25)13-20(26)15-21/h3-6,13-16H,2,7-12,17H2,1H3.
What are the key properties of ethyl 2-[3-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate?
ethyl 2-[3-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate has a molecular weight of 460.41 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate is sourced from PubChem (CID 139629685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).