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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Related Compounds

1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 56526464
3-[3-[2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
CID 55566277
tert-butyl N-[1-[2-[1-(4-cyanophenyl)-2-methylindol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate
CID 166966310
tert-butyl N-[1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate
CID 56524857
3-[3-[2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetyl]indol-1-yl]propanenitrile
CID 56526987
tert-butyl N-[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771205
tert-butyl N-[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771206
3-[3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
CID 55988231
2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid
CID 170861226
3-[3-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]indol-1-yl]propanenitrile
CID 122158284
3-[3-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
CID 55627943
methyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate
CID 90085065

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).