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

C23H35N5O2 — CID 111984705

IUPACtert-butyl N-[1-[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CCCc1c[nH]c2ccccc12)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H35N5O2/c1-5-24-21(28-14-12-18(16-28)27-22(29)30-23(2,3)4)25-13-8-9-17-15-26-20-11-7-6-10-19(17)20/h6-7,10-11,15,18,26H,5,8-9,12-14,16H2,1-4H3,(H,24,25)(H,27,29)
InChIKeyOLGGBFZDXWVZKN-UHFFFAOYSA-N
MW413.57 g/mol
LogP3.66
Rot. Bonds6

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

tert-butyl N-[1-[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111984705) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is tert-butyl N-[1-[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111984705
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Nametert-butyl N-[1-[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CCCc1c[nH]c2ccccc12)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H35N5O2/c1-5-24-21(28-14-12-18(16-28)27-22(29)30-23(2,3)4)25-13-8-9-17-15-26-20-11-7-6-10-19(17)20/h6-7,10-11,15,18,26H,5,8-9,12-14,16H2,1-4H3,(H,24,25)(H,27,29)
InChIKeyOLGGBFZDXWVZKN-UHFFFAOYSA-N
XLogP3.66
TPSA81.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111728903
tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730010
N-ethyl-N'-[3-(1H-indol-3-yl)propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111984466
tert-butyl N-[1-[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730263
tert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111987372
tert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729108
tert-butyl N-[1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730798
tert-butyl N-[1-[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729679
tert-butyl N-[1-[N-ethyl-N'-(2-methoxy-2-phenylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729335
N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[3-(1H-indol-3-yl)propyl]pyrrolidine-1-carboximidamide
CID 111985425
tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729721

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111984705) is tert-butyl N-[1-[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is CCN/C(=N\CCCc1c[nH]c2ccccc12)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is OLGGBFZDXWVZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-5-24-21(28-14-12-18(16-28)27-22(29)30-23(2,3)4)25-13-8-9-17-15-26-20-11-7-6-10-19(17)20/h6-7,10-11,15,18,26H,5,8-9,12-14,16H2,1-4H3,(H,24,25)(H,27,29).
What are the key properties of tert-butyl N-[1-[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 413.57 g/mol, XLogP of 3.66, 6 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'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111984705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).