tert-butyl N-[1-[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

C22H33N5O2 — CID 111729045

IUPACtert-butyl N-[1-[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CCc1c[nH]c2ccccc12)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H33N5O2/c1-5-23-20(24-12-10-16-14-25-19-9-7-6-8-18(16)19)27-13-11-17(15-27)26-21(28)29-22(2,3)4/h6-9,14,17,25H,5,10-13,15H2,1-4H3,(H,23,24)(H,26,28)
InChIKeyWFOSNUSDEBJFGR-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.27
Rot. Bonds5

About tert-butyl N-[1-[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111729045) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is tert-butyl N-[1-[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111729045
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Nametert-butyl N-[1-[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CCc1c[nH]c2ccccc12)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H33N5O2/c1-5-23-20(24-12-10-16-14-25-19-9-7-6-8-18(16)19)27-13-11-17(15-27)26-21(28)29-22(2,3)4/h6-9,14,17,25H,5,10-13,15H2,1-4H3,(H,23,24)(H,26,28)
InChIKeyWFOSNUSDEBJFGR-UHFFFAOYSA-N
XLogP3.27
TPSA81.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111984705
tert-butyl N-[1-[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111728903
tert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729108
tert-butyl N-[1-[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729679
4-ethoxy-N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111958119
tert-butyl N-[1-[N-ethyl-N'-(2-quinolin-8-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729649
tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730010
tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729721
tert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730226
tert-butyl N-[1-[N-ethyl-N'-(2-methoxy-2-phenylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729335
tert-butyl N-[1-[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730192
tert-butyl N-[1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111984699

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111729045) is tert-butyl N-[1-[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is CCN/C(=N\CCc1c[nH]c2ccccc12)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is WFOSNUSDEBJFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-5-23-20(24-12-10-16-14-25-19-9-7-6-8-18(16)19)27-13-11-17(15-27)26-21(28)29-22(2,3)4/h6-9,14,17,25H,5,10-13,15H2,1-4H3,(H,23,24)(H,26,28).
What are the key properties of tert-butyl N-[1-[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 399.54 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111729045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).