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

C19H29IN6S — CID 111495267

IUPACN-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(3-methylsulfanylpropyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
SMILESCCc1nncn1CCN/C(=N\CCCSC)N1CCc2ccccc21.I
InChIInChI=1S/C19H28N6S.HI/c1-3-18-23-22-15-24(18)13-11-21-19(20-10-6-14-26-2)25-12-9-16-7-4-5-8-17(16)25;/h4-5,7-8,15H,3,6,9-14H2,1-2H3,(H,20,21);1H
InChIKeyCSLNTYWTQIFNMV-UHFFFAOYSA-N
MW500.45 g/mol
LogP3.22
Rot. Bonds8

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

N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(3-methylsulfanylpropyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide (PubChem CID 111495267) has the molecular formula C19H29IN6S and a molecular weight of 500.45 g/mol. Its IUPAC name is N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(3-methylsulfanylpropyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(3-methylsulfanylpropyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
PubChem CID111495267
Molecular FormulaC19H29IN6S
Molecular Weight500.45 g/mol
Exact Mass500.12
IUPAC NameN-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(3-methylsulfanylpropyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
SMILESCCc1nncn1CCN/C(=N\CCCSC)N1CCc2ccccc21.I
InChIInChI=1S/C19H28N6S.HI/c1-3-18-23-22-15-24(18)13-11-21-19(20-10-6-14-26-2)25-12-9-16-7-4-5-8-17(16)25;/h4-5,7-8,15H,3,6,9-14H2,1-2H3,(H,20,21);1H
InChIKeyCSLNTYWTQIFNMV-UHFFFAOYSA-N
XLogP3.22
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.22
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'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495265
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'-[(4-methoxyphenyl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495407
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methylsulfanylpropyl)-2,3-dihydroindole-1-carboximidamide
CID 111495276
N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111510529
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111492367
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-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111492295
N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111511797
N'-[3-(diethylamino)propyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984305
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111699581
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111492296

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(3-methylsulfanylpropyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(3-methylsulfanylpropyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide (CID 111495267) is N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(3-methylsulfanylpropyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(3-methylsulfanylpropyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(3-methylsulfanylpropyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide is CCc1nncn1CCN/C(=N\CCCSC)N1CCc2ccccc21.I.
What is the InChIKey of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(3-methylsulfanylpropyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The InChIKey is CSLNTYWTQIFNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6S.HI/c1-3-18-23-22-15-24(18)13-11-21-19(20-10-6-14-26-2)25-12-9-16-7-4-5-8-17(16)25;/h4-5,7-8,15H,3,6,9-14H2,1-2H3,(H,20,21);1H.
What are the key properties of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(3-methylsulfanylpropyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide?
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(3-methylsulfanylpropyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide has a molecular weight of 500.45 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(3-methylsulfanylpropyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111495267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).