ethyl 4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidine-1-carboxylate

C21H23ClN2O2S — CID 11327120

IUPACethyl 4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2cn(Cc3ccc(Cl)s3)c3ccccc23)CC1
InChIInChI=1S/C21H23ClN2O2S/c1-2-26-21(25)23-11-9-15(10-12-23)18-14-24(13-16-7-8-20(22)27-16)19-6-4-3-5-17(18)19/h3-8,14-15H,2,9-13H2,1H3
InChIKeyIEOODPNKXMPZQT-UHFFFAOYSA-N
MW402.95 g/mol
LogP5.74
Rot. Bonds4

About ethyl 4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidine-1-carboxylate

ethyl 4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidine-1-carboxylate (PubChem CID 11327120) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is ethyl 4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidine-1-carboxylate
PubChem CID11327120
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Nameethyl 4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2cn(Cc3ccc(Cl)s3)c3ccccc23)CC1
InChIInChI=1S/C21H23ClN2O2S/c1-2-26-21(25)23-11-9-15(10-12-23)18-14-24(13-16-7-8-20(22)27-16)19-6-4-3-5-17(18)19/h3-8,14-15H,2,9-13H2,1H3
InChIKeyIEOODPNKXMPZQT-UHFFFAOYSA-N
XLogP5.74
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidine-1-carboxylate (CID 11327120) is ethyl 4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2cn(Cc3ccc(Cl)s3)c3ccccc23)CC1.
What is the InChIKey of ethyl 4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidine-1-carboxylate?
The InChIKey is IEOODPNKXMPZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-2-26-21(25)23-11-9-15(10-12-23)18-14-24(13-16-7-8-20(22)27-16)19-6-4-3-5-17(18)19/h3-8,14-15H,2,9-13H2,1H3.
What are the key properties of ethyl 4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidine-1-carboxylate?
ethyl 4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidine-1-carboxylate has a molecular weight of 402.95 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 11327120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).