ethyl 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]-1H-indole-2-carboxylate

C26H27N3O3S — CID 150734821

IUPACethyl 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(N3CCN(CCC(=O)c4csc5ccccc45)CC3)cccc2[nH]1
InChIInChI=1S/C26H27N3O3S/c1-2-32-26(31)22-16-19-21(27-22)7-5-8-23(19)29-14-12-28(13-15-29)11-10-24(30)20-17-33-25-9-4-3-6-18(20)25/h3-9,16-17,27H,2,10-15H2,1H3
InChIKeyJSPLFTRISNRDLW-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.95
Rot. Bonds7

About ethyl 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]-1H-indole-2-carboxylate

ethyl 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]-1H-indole-2-carboxylate (PubChem CID 150734821) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is ethyl 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]-1H-indole-2-carboxylate
PubChem CID150734821
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Nameethyl 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(N3CCN(CCC(=O)c4csc5ccccc45)CC3)cccc2[nH]1
InChIInChI=1S/C26H27N3O3S/c1-2-32-26(31)22-16-19-21(27-22)7-5-8-23(19)29-14-12-28(13-15-29)11-10-24(30)20-17-33-25-9-4-3-6-18(20)25/h3-9,16-17,27H,2,10-15H2,1H3
InChIKeyJSPLFTRISNRDLW-UHFFFAOYSA-N
XLogP4.95
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]-1H-indole-2-carboxylate with MolForge

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Related Compounds

1-(1-benzothiophen-3-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 11728223
ethyl 1-benzothiophene-3-carboxylate
CID 898679
3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-methyl-1-benzothiophen-3-yl)propan-1-one
CID 11452959
(4-ethoxyphenyl)methyl 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate
CID 21187550
1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 71591300
1-(2,4-dimethylphenyl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-one
CID 10667020
ethyl 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carboxylate;hydrochloride
CID 67619262
1-(1-benzothiophen-3-yl)-4-piperidin-1-ylbutan-1-one
CID 3046060
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
1-(1-benzothiophen-3-yl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 52951871
methyl 6-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]-1H-indole-2-carboxylate
CID 151416469
(4-fluorophenyl) 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate
CID 21187549

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]-1H-indole-2-carboxylate (CID 150734821) is ethyl 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2c(N3CCN(CCC(=O)c4csc5ccccc45)CC3)cccc2[nH]1.
What is the InChIKey of ethyl 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]-1H-indole-2-carboxylate?
The InChIKey is JSPLFTRISNRDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-2-32-26(31)22-16-19-21(27-22)7-5-8-23(19)29-14-12-28(13-15-29)11-10-24(30)20-17-33-25-9-4-3-6-18(20)25/h3-9,16-17,27H,2,10-15H2,1H3.
What are the key properties of ethyl 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]-1H-indole-2-carboxylate?
ethyl 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]-1H-indole-2-carboxylate has a molecular weight of 461.59 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 150734821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).