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

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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).