ethyl 2-(1H-indol-3-yl)-2-(4-piperazin-1-ylphenyl)acetate

C22H25N3O2 — CID 156772148

IUPACethyl 2-(1H-indol-3-yl)-2-(4-piperazin-1-ylphenyl)acetate
SMILESCCOC(=O)C(c1ccc(N2CCNCC2)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C22H25N3O2/c1-2-27-22(26)21(19-15-24-20-6-4-3-5-18(19)20)16-7-9-17(10-8-16)25-13-11-23-12-14-25/h3-10,15,21,23-24H,2,11-14H2,1H3
InChIKeyYOPANANRPIEACX-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.27
Rot. Bonds5

About ethyl 2-(1H-indol-3-yl)-2-(4-piperazin-1-ylphenyl)acetate

ethyl 2-(1H-indol-3-yl)-2-(4-piperazin-1-ylphenyl)acetate (PubChem CID 156772148) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 2-(1H-indol-3-yl)-2-(4-piperazin-1-ylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(1H-indol-3-yl)-2-(4-piperazin-1-ylphenyl)acetate
PubChem CID156772148
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Nameethyl 2-(1H-indol-3-yl)-2-(4-piperazin-1-ylphenyl)acetate
SMILESCCOC(=O)C(c1ccc(N2CCNCC2)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C22H25N3O2/c1-2-27-22(26)21(19-15-24-20-6-4-3-5-18(19)20)16-7-9-17(10-8-16)25-13-11-23-12-14-25/h3-10,15,21,23-24H,2,11-14H2,1H3
InChIKeyYOPANANRPIEACX-UHFFFAOYSA-N
XLogP3.27
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-[bis(prop-2-enyl)amino]phenyl]-2-(1H-indol-3-yl)acetate
CID 122369672
ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate
CID 67232223
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622
ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 4527747
3-[(1R)-1-piperazin-1-ylbutyl]-1H-indole
CID 171285016
diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
CID 102108904
diethyl 2-[(S)-1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
CID 102476923
3-[(1S)-1-piperazin-1-ylpropyl]-1H-indole
CID 95456258
ethyl 2-(1H-indol-3-yl)-4-oxobutanoate
CID 75252498
3-[(1R)-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride
CID 171284996
diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate
CID 40525406
1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate
CID 2036724

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1H-indol-3-yl)-2-(4-piperazin-1-ylphenyl)acetate?
The IUPAC name of ethyl 2-(1H-indol-3-yl)-2-(4-piperazin-1-ylphenyl)acetate (CID 156772148) is ethyl 2-(1H-indol-3-yl)-2-(4-piperazin-1-ylphenyl)acetate.
What is the SMILES notation for ethyl 2-(1H-indol-3-yl)-2-(4-piperazin-1-ylphenyl)acetate?
The canonical SMILES for ethyl 2-(1H-indol-3-yl)-2-(4-piperazin-1-ylphenyl)acetate is CCOC(=O)C(c1ccc(N2CCNCC2)cc1)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl 2-(1H-indol-3-yl)-2-(4-piperazin-1-ylphenyl)acetate?
The InChIKey is YOPANANRPIEACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-2-27-22(26)21(19-15-24-20-6-4-3-5-18(19)20)16-7-9-17(10-8-16)25-13-11-23-12-14-25/h3-10,15,21,23-24H,2,11-14H2,1H3.
What are the key properties of ethyl 2-(1H-indol-3-yl)-2-(4-piperazin-1-ylphenyl)acetate?
ethyl 2-(1H-indol-3-yl)-2-(4-piperazin-1-ylphenyl)acetate has a molecular weight of 363.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1H-indol-3-yl)-2-(4-piperazin-1-ylphenyl)acetate is sourced from PubChem (CID 156772148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).