N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide

C21H23IN4 — CID 110983871

IUPACN-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nccc2ccccc12)N1CCc2ccccc21.I
InChIInChI=1S/C21H22N4.HI/c1-2-22-21(25-14-12-17-8-4-6-10-20(17)25)24-15-19-18-9-5-3-7-16(18)11-13-23-19;/h3-11,13H,2,12,14-15H2,1H3,(H,22,24);1H
InChIKeyCYFFTZYMWFCUSW-UHFFFAOYSA-N
MW458.35 g/mol
LogP4.38
Rot. Bonds3

About N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide

N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide (PubChem CID 110983871) has the molecular formula C21H23IN4 and a molecular weight of 458.35 g/mol. Its IUPAC name is N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
PubChem CID110983871
Molecular FormulaC21H23IN4
Molecular Weight458.35 g/mol
Exact Mass458.10
IUPAC NameN-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nccc2ccccc12)N1CCc2ccccc21.I
InChIInChI=1S/C21H22N4.HI/c1-2-22-21(25-14-12-17-8-4-6-10-20(17)25)24-15-19-18-9-5-3-7-16(18)11-13-23-19;/h3-11,13H,2,12,14-15H2,1H3,(H,22,24);1H
InChIKeyCYFFTZYMWFCUSW-UHFFFAOYSA-N
XLogP4.38
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.38
H-Bond Donors ≤ 51
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-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide
CID 110983872
N-ethyl-N'-(1H-pyrazol-5-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110985025
N-ethyl-N'-(furan-2-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984233
N-ethyl-N'-(isoquinolin-1-ylmethyl)-3,5-dimethylpiperidine-1-carboximidamide
CID 111153497
N-ethyl-N'-(2-pyridin-2-ylethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984033
N'-(cyclopropylmethyl)-N-ethyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110985097
N'-[2-(diethylamino)ethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984245
N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983384
N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983770
N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110985179
N'-[3-(diethylamino)propyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984305
N-[2-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 110984746

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide (CID 110983871) is N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1nccc2ccccc12)N1CCc2ccccc21.I.
What is the InChIKey of N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The InChIKey is CYFFTZYMWFCUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4.HI/c1-2-22-21(25-14-12-17-8-4-6-10-20(17)25)24-15-19-18-9-5-3-7-16(18)11-13-23-19;/h3-11,13H,2,12,14-15H2,1H3,(H,22,24);1H.
What are the key properties of N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide?
N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide has a molecular weight of 458.35 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110983871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).