N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide

C20H31IN6O — CID 111495265

IUPACN'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
SMILESCCOCCC/N=C(\NCCn1cnnc1CC)N1CCc2ccccc21.I
InChIInChI=1S/C20H30N6O.HI/c1-3-19-24-23-16-25(19)14-12-22-20(21-11-7-15-27-4-2)26-13-10-17-8-5-6-9-18(17)26;/h5-6,8-9,16H,3-4,7,10-15H2,1-2H3,(H,21,22);1H
InChIKeySFNBKZNJJXUHEI-UHFFFAOYSA-N
MW498.41 g/mol
LogP2.89
Rot. Bonds9

About N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide

N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide (PubChem CID 111495265) has the molecular formula C20H31IN6O and a molecular weight of 498.41 g/mol. Its IUPAC name is N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
PubChem CID111495265
Molecular FormulaC20H31IN6O
Molecular Weight498.41 g/mol
Exact Mass498.16
IUPAC NameN'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
SMILESCCOCCC/N=C(\NCCn1cnnc1CC)N1CCc2ccccc21.I
InChIInChI=1S/C20H30N6O.HI/c1-3-19-24-23-16-25(19)14-12-22-20(21-11-7-15-27-4-2)26-13-10-17-8-5-6-9-18(17)26;/h5-6,8-9,16H,3-4,7,10-15H2,1-2H3,(H,21,22);1H
InChIKeySFNBKZNJJXUHEI-UHFFFAOYSA-N
XLogP2.89
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495421
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(3-methylsulfanylpropyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495267
N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111511797
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495407
N'-(3-ethoxypropyl)-N-ethyl-2,3-dihydroindole-1-carboximidamide
CID 110984024
4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111493258
4-(3-chlorophenyl)-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111511835
N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111514468
N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111510529
1-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111513366
N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111513839
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111492367

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The IUPAC name of N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide (CID 111495265) is N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide is CCOCCC/N=C(\NCCn1cnnc1CC)N1CCc2ccccc21.I.
What is the InChIKey of N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The InChIKey is SFNBKZNJJXUHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O.HI/c1-3-19-24-23-16-25(19)14-12-22-20(21-11-7-15-27-4-2)26-13-10-17-8-5-6-9-18(17)26;/h5-6,8-9,16H,3-4,7,10-15H2,1-2H3,(H,21,22);1H.
What are the key properties of N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111495265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).