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

C21H22N4 — CID 110983872

IUPACN-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide
SMILESCCN/C(=N\Cc1nccc2ccccc12)N1CCc2ccccc21
InChIInChI=1S/C21H22N4/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)
InChIKeyURKGNPKJDWQOCO-UHFFFAOYSA-N
MW330.44 g/mol
LogP3.76
Rot. Bonds3

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

N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide (PubChem CID 110983872) has the molecular formula C21H22N4 and a molecular weight of 330.44 g/mol. Its IUPAC name is N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide
PubChem CID110983872
Molecular FormulaC21H22N4
Molecular Weight330.44 g/mol
Exact Mass330.18
IUPAC NameN-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide
SMILESCCN/C(=N\Cc1nccc2ccccc12)N1CCc2ccccc21
InChIInChI=1S/C21H22N4/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)
InChIKeyURKGNPKJDWQOCO-UHFFFAOYSA-N
XLogP3.76
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 53.76
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'}

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Related Compounds

N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110983871
N-ethyl-N'-(isoquinolin-1-ylmethyl)-3,5-dimethylpiperidine-1-carboximidamide
CID 111153497
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'-(2-pyridin-2-ylethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984033
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'-(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-[2-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 110984746
4-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 110983328
N-ethyl-N'-[(4-sulfamoylphenyl)methyl]-2,3-dihydroindole-1-carboximidamide
CID 110984032

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide?
The IUPAC name of N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide (CID 110983872) is N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide is CCN/C(=N\Cc1nccc2ccccc12)N1CCc2ccccc21.
What is the InChIKey of N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide?
The InChIKey is URKGNPKJDWQOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4/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).
What are the key properties of N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide?
N-ethyl-N'-(isoquinolin-1-ylmethyl)-2,3-dihydroindole-1-carboximidamide has a molecular weight of 330.44 g/mol, XLogP of 3.76, 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 is sourced from PubChem (CID 110983872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).