tert-butyl N-[1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate

C23H30N4O3 — CID 56524848

IUPACtert-butyl N-[1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC(=O)c2cn(CCC#N)c3ccccc23)CC1
InChIInChI=1S/C23H30N4O3/c1-23(2,3)30-22(29)25-17-9-13-26(14-10-17)16-21(28)19-15-27(12-6-11-24)20-8-5-4-7-18(19)20/h4-5,7-8,15,17H,6,9-10,12-14,16H2,1-3H3,(H,25,29)
InChIKeySCFRNTKKPFDQOL-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.73
Rot. Bonds6

About tert-butyl N-[1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate (PubChem CID 56524848) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate
PubChem CID56524848
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Nametert-butyl N-[1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC(=O)c2cn(CCC#N)c3ccccc23)CC1
InChIInChI=1S/C23H30N4O3/c1-23(2,3)30-22(29)25-17-9-13-26(14-10-17)16-21(28)19-15-27(12-6-11-24)20-8-5-4-7-18(19)20/h4-5,7-8,15,17H,6,9-10,12-14,16H2,1-3H3,(H,25,29)
InChIKeySCFRNTKKPFDQOL-UHFFFAOYSA-N
XLogP3.73
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate (CID 56524848) is tert-butyl N-[1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CC(=O)c2cn(CCC#N)c3ccccc23)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate?
The InChIKey is SCFRNTKKPFDQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-23(2,3)30-22(29)25-17-9-13-26(14-10-17)16-21(28)19-15-27(12-6-11-24)20-8-5-4-7-18(19)20/h4-5,7-8,15,17H,6,9-10,12-14,16H2,1-3H3,(H,25,29).
What are the key properties of tert-butyl N-[1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate has a molecular weight of 410.52 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 56524848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).