tert-butyl 3-[6-chloro-1-(cyanomethyl)indol-2-yl]piperidine-1-carboxylate

C20H24ClN3O2 — CID 67536606

IUPACtert-butyl 3-[6-chloro-1-(cyanomethyl)indol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc3ccc(Cl)cc3n2CC#N)C1
InChIInChI=1S/C20H24ClN3O2/c1-20(2,3)26-19(25)23-9-4-5-15(13-23)17-11-14-6-7-16(21)12-18(14)24(17)10-8-22/h6-7,11-12,15H,4-5,9-10,13H2,1-3H3
InChIKeyRAQLUKFXWVUEIJ-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.93
Rot. Bonds2

About tert-butyl 3-[6-chloro-1-(cyanomethyl)indol-2-yl]piperidine-1-carboxylate

tert-butyl 3-[6-chloro-1-(cyanomethyl)indol-2-yl]piperidine-1-carboxylate (PubChem CID 67536606) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is tert-butyl 3-[6-chloro-1-(cyanomethyl)indol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-chloro-1-(cyanomethyl)indol-2-yl]piperidine-1-carboxylate
PubChem CID67536606
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Nametert-butyl 3-[6-chloro-1-(cyanomethyl)indol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc3ccc(Cl)cc3n2CC#N)C1
InChIInChI=1S/C20H24ClN3O2/c1-20(2,3)26-19(25)23-9-4-5-15(13-23)17-11-14-6-7-16(21)12-18(14)24(17)10-8-22/h6-7,11-12,15H,4-5,9-10,13H2,1-3H3
InChIKeyRAQLUKFXWVUEIJ-UHFFFAOYSA-N
XLogP4.93
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-chloro-1-(cyanomethyl)indol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-chloro-1-(cyanomethyl)indol-2-yl]piperidine-1-carboxylate (CID 67536606) is tert-butyl 3-[6-chloro-1-(cyanomethyl)indol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-chloro-1-(cyanomethyl)indol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-chloro-1-(cyanomethyl)indol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cc3ccc(Cl)cc3n2CC#N)C1.
What is the InChIKey of tert-butyl 3-[6-chloro-1-(cyanomethyl)indol-2-yl]piperidine-1-carboxylate?
The InChIKey is RAQLUKFXWVUEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-20(2,3)26-19(25)23-9-4-5-15(13-23)17-11-14-6-7-16(21)12-18(14)24(17)10-8-22/h6-7,11-12,15H,4-5,9-10,13H2,1-3H3.
What are the key properties of tert-butyl 3-[6-chloro-1-(cyanomethyl)indol-2-yl]piperidine-1-carboxylate?
tert-butyl 3-[6-chloro-1-(cyanomethyl)indol-2-yl]piperidine-1-carboxylate has a molecular weight of 373.88 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-chloro-1-(cyanomethyl)indol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67536606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).