N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[3-(1H-indol-3-yl)propyl]pyrrolidine-1-carboximidamide

C23H34F3N5 — CID 111985425

IUPACN-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[3-(1H-indol-3-yl)propyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCc1c[nH]c2ccccc12)N1CCC(CN(CC)CC(F)(F)F)C1
InChIInChI=1S/C23H34F3N5/c1-3-27-22(28-12-7-8-19-14-29-21-10-6-5-9-20(19)21)31-13-11-18(16-31)15-30(4-2)17-23(24,25)26/h5-6,9-10,14,18,29H,3-4,7-8,11-13,15-17H2,1-2H3,(H,27,28)
InChIKeyQCUHQJZVFHAMJC-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.27
Rot. Bonds9

About N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[3-(1H-indol-3-yl)propyl]pyrrolidine-1-carboximidamide

N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[3-(1H-indol-3-yl)propyl]pyrrolidine-1-carboximidamide (PubChem CID 111985425) has the molecular formula C23H34F3N5 and a molecular weight of 437.55 g/mol. Its IUPAC name is N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[3-(1H-indol-3-yl)propyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[3-(1H-indol-3-yl)propyl]pyrrolidine-1-carboximidamide
PubChem CID111985425
Molecular FormulaC23H34F3N5
Molecular Weight437.55 g/mol
Exact Mass437.28
IUPAC NameN-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[3-(1H-indol-3-yl)propyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCc1c[nH]c2ccccc12)N1CCC(CN(CC)CC(F)(F)F)C1
InChIInChI=1S/C23H34F3N5/c1-3-27-22(28-12-7-8-19-14-29-21-10-6-5-9-20(19)21)31-13-11-18(16-31)15-30(4-2)17-23(24,25)26/h5-6,9-10,14,18,29H,3-4,7-8,11-13,15-17H2,1-2H3,(H,27,28)
InChIKeyQCUHQJZVFHAMJC-UHFFFAOYSA-N
XLogP4.27
TPSA46.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111984705
N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111997063
N-ethyl-N'-(2-ethylbutyl)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111998214
N-ethyl-N'-[3-(1H-indol-3-yl)propyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide
CID 111990476
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-(1H-indol-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729045
N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide
CID 111996681
N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111996711
2-[3-[[[ethylamino-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide
CID 111997655
N-ethyl-N'-[3-(1H-indol-3-yl)propyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111982382
N-[3-(1H-indol-3-yl)propyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 111985345

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[3-(1H-indol-3-yl)propyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[3-(1H-indol-3-yl)propyl]pyrrolidine-1-carboximidamide (CID 111985425) is N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[3-(1H-indol-3-yl)propyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[3-(1H-indol-3-yl)propyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[3-(1H-indol-3-yl)propyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CCCc1c[nH]c2ccccc12)N1CCC(CN(CC)CC(F)(F)F)C1.
What is the InChIKey of N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[3-(1H-indol-3-yl)propyl]pyrrolidine-1-carboximidamide?
The InChIKey is QCUHQJZVFHAMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3N5/c1-3-27-22(28-12-7-8-19-14-29-21-10-6-5-9-20(19)21)31-13-11-18(16-31)15-30(4-2)17-23(24,25)26/h5-6,9-10,14,18,29H,3-4,7-8,11-13,15-17H2,1-2H3,(H,27,28).
What are the key properties of N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[3-(1H-indol-3-yl)propyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[3-(1H-indol-3-yl)propyl]pyrrolidine-1-carboximidamide has a molecular weight of 437.55 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[3-(1H-indol-3-yl)propyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111985425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).