ethyl 2-[3-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate

C24H28N4O4 — CID 139629760

IUPACethyl 2-[3-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CCN2CCN(c3ccccc3[N+](=O)[O-])CC2)c2ccccc21
InChIInChI=1S/C24H28N4O4/c1-2-32-24(29)18-27-17-19(20-7-3-4-8-21(20)27)11-12-25-13-15-26(16-14-25)22-9-5-6-10-23(22)28(30)31/h3-10,17H,2,11-16,18H2,1H3
InChIKeyJUYAULLCJJIIBH-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.48
Rot. Bonds8

About ethyl 2-[3-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate

ethyl 2-[3-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate (PubChem CID 139629760) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is ethyl 2-[3-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate
PubChem CID139629760
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Nameethyl 2-[3-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CCN2CCN(c3ccccc3[N+](=O)[O-])CC2)c2ccccc21
InChIInChI=1S/C24H28N4O4/c1-2-32-24(29)18-27-17-19(20-7-3-4-8-21(20)27)11-12-25-13-15-26(16-14-25)22-9-5-6-10-23(22)28(30)31/h3-10,17H,2,11-16,18H2,1H3
InChIKeyJUYAULLCJJIIBH-UHFFFAOYSA-N
XLogP3.48
TPSA80.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate
CID 139629685
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
butyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate
CID 78821425
ethyl 1-(2-nitrophenyl)indole-3-carboxylate
CID 102028903
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
[1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 55914067
2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid
CID 57426202
ethyl 2-[3-[(cyclopropylamino)methyl]indol-1-yl]acetate
CID 58005918
10-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acridin-9-one
CID 38505423

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate (CID 139629760) is ethyl 2-[3-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate is CCOC(=O)Cn1cc(CCN2CCN(c3ccccc3[N+](=O)[O-])CC2)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate?
The InChIKey is JUYAULLCJJIIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-2-32-24(29)18-27-17-19(20-7-3-4-8-21(20)27)11-12-25-13-15-26(16-14-25)22-9-5-6-10-23(22)28(30)31/h3-10,17H,2,11-16,18H2,1H3.
What are the key properties of ethyl 2-[3-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate?
ethyl 2-[3-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate has a molecular weight of 436.51 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate is sourced from PubChem (CID 139629760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).