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

C21H31N5O2 — CID 111728903

IUPACtert-butyl N-[1-[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31N5O2/c1-21(2,3)28-20(27)25-16-10-12-26(14-16)19(22-4)23-11-9-15-13-24-18-8-6-5-7-17(15)18/h5-8,13,16,24H,9-12,14H2,1-4H3,(H,22,23)(H,25,27)
InChIKeyULZCXNNUHRZYFW-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.88
Rot. Bonds4

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

tert-butyl N-[1-[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111728903) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl N-[1-[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111728903
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Nametert-butyl N-[1-[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31N5O2/c1-21(2,3)28-20(27)25-16-10-12-26(14-16)19(22-4)23-11-9-15-13-24-18-8-6-5-7-17(15)18/h5-8,13,16,24H,9-12,14H2,1-4H3,(H,22,23)(H,25,27)
InChIKeyULZCXNNUHRZYFW-UHFFFAOYSA-N
XLogP2.88
TPSA81.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.88
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'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729045
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-(2,6-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730149
tert-butyl N-[1-[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730646
tert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729863
3-benzyl-N-[2-(1H-indol-3-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724485
N-[2-(1H-indol-3-yl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153494
N-[2-(1H-indol-3-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111725817
tert-butyl N-[1-[N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730353
tert-butyl N-[1-[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728816
tert-butyl N-[1-[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729914
tert-butyl N-[1-[N-(2-ethylsulfonylethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730849

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111728903) is tert-butyl N-[1-[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate is C/N=C(/NCCc1c[nH]c2ccccc12)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is ULZCXNNUHRZYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-21(2,3)28-20(27)25-16-10-12-26(14-16)19(22-4)23-11-9-15-13-24-18-8-6-5-7-17(15)18/h5-8,13,16,24H,9-12,14H2,1-4H3,(H,22,23)(H,25,27).
What are the key properties of tert-butyl N-[1-[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 385.51 g/mol, XLogP of 2.88, 4 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-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111728903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).