N'-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C25H33IN4O — CID 111527226

IUPACN'-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cccc(C)c12)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C25H32N4O.HI/c1-19-7-6-10-23-24(19)22(15-28-23)11-13-27-25(26-2)29-14-12-21(16-29)18-30-17-20-8-4-3-5-9-20;/h3-10,15,21,28H,11-14,16-18H2,1-2H3,(H,26,27);1H
InChIKeyGSNKFWSTQWNHLT-UHFFFAOYSA-N
MW532.47 g/mol
LogP4.75
Rot. Bonds7

About N'-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111527226) has the molecular formula C25H33IN4O and a molecular weight of 532.47 g/mol. Its IUPAC name is N'-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111527226
Molecular FormulaC25H33IN4O
Molecular Weight532.47 g/mol
Exact Mass532.17
IUPAC NameN'-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cccc(C)c12)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C25H32N4O.HI/c1-19-7-6-10-23-24(19)22(15-28-23)11-13-27-25(26-2)29-14-12-21(16-29)18-30-17-20-8-4-3-5-9-20;/h3-10,15,21,28H,11-14,16-18H2,1-2H3,(H,26,27);1H
InChIKeyGSNKFWSTQWNHLT-UHFFFAOYSA-N
XLogP4.75
TPSA52.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methoxyphenyl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526544
N-(2-methoxyethyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526973
N-[2-(3-methoxyphenyl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526545
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
3-benzyl-N-[2-(1H-indol-3-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724485
N-(3-ethoxypropyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526037
N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525631
N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526522
N-[3-[benzyl(methyl)amino]propyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527506
N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525695
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525681
3-(hydroxymethyl)-N-[2-(4-methyl-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxamide
CID 111444019

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111527226) is N'-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCc1c[nH]c2cccc(C)c12)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N'-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is GSNKFWSTQWNHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O.HI/c1-19-7-6-10-23-24(19)22(15-28-23)11-13-27-25(26-2)29-14-12-21(16-29)18-30-17-20-8-4-3-5-9-20;/h3-10,15,21,28H,11-14,16-18H2,1-2H3,(H,26,27);1H.
What are the key properties of N'-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111527226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).