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

C28H32N4O3 — CID 166966310

IUPACtert-butyl N-[1-[2-[1-(4-cyanophenyl)-2-methylindol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate
SMILESCc1c(C(=O)CN2CCC(NC(=O)OC(C)(C)C)CC2)c2ccccc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C28H32N4O3/c1-19-26(23-7-5-6-8-24(23)32(19)22-11-9-20(17-29)10-12-22)25(33)18-31-15-13-21(14-16-31)30-27(34)35-28(2,3)4/h5-12,21H,13-16,18H2,1-4H3,(H,30,34)
InChIKeyZGBQWUAPHLTUOB-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.98
Rot. Bonds5

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

tert-butyl N-[1-[2-[1-(4-cyanophenyl)-2-methylindol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate (PubChem CID 166966310) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[1-(4-cyanophenyl)-2-methylindol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[1-(4-cyanophenyl)-2-methylindol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate
PubChem CID166966310
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Nametert-butyl N-[1-[2-[1-(4-cyanophenyl)-2-methylindol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate
SMILESCc1c(C(=O)CN2CCC(NC(=O)OC(C)(C)C)CC2)c2ccccc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C28H32N4O3/c1-19-26(23-7-5-6-8-24(23)32(19)22-11-9-20(17-29)10-12-22)25(33)18-31-15-13-21(14-16-31)30-27(34)35-28(2,3)4/h5-12,21H,13-16,18H2,1-4H3,(H,30,34)
InChIKeyZGBQWUAPHLTUOB-UHFFFAOYSA-N
XLogP4.98
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate
CID 56524848
tert-butyl N-[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771205
N-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]-2,2-dimethylpropanamide
CID 118085834
1-[1-(6-chloro-3-pyridinyl)-2-methylindol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
CID 118085828
tert-butyl N-[1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate
CID 56524857
tert-butyl N-[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771206
4-[6-(2-hydroxyethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
CID 118078513
4-[2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzamide
CID 118085809
tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate
CID 10136089
4-[2-methyl-6-(2-methylpropyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
CID 155162027
tert-butyl N-[1-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]carbamate
CID 60512394
tert-butyl N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]carbamate
CID 50986487

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[1-(4-cyanophenyl)-2-methylindol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[1-(4-cyanophenyl)-2-methylindol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate (CID 166966310) is tert-butyl N-[1-[2-[1-(4-cyanophenyl)-2-methylindol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[1-(4-cyanophenyl)-2-methylindol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[1-(4-cyanophenyl)-2-methylindol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate is Cc1c(C(=O)CN2CCC(NC(=O)OC(C)(C)C)CC2)c2ccccc2n1-c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-[1-[2-[1-(4-cyanophenyl)-2-methylindol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate?
The InChIKey is ZGBQWUAPHLTUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-19-26(23-7-5-6-8-24(23)32(19)22-11-9-20(17-29)10-12-22)25(33)18-31-15-13-21(14-16-31)30-27(34)35-28(2,3)4/h5-12,21H,13-16,18H2,1-4H3,(H,30,34).
What are the key properties of tert-butyl N-[1-[2-[1-(4-cyanophenyl)-2-methylindol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[1-(4-cyanophenyl)-2-methylindol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate has a molecular weight of 472.59 g/mol, XLogP of 4.98, 5 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-(4-cyanophenyl)-2-methylindol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 166966310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).