N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide

C17H23IN4S — CID 111495333

IUPACN-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)N2CCc3ccccc32)s1.I
InChIInChI=1S/C17H22N4S.HI/c1-3-14-12-20-16(22-14)8-10-19-17(18-2)21-11-9-13-6-4-5-7-15(13)21;/h4-7,12H,3,8-11H2,1-2H3,(H,18,19);1H
InChIKeyYAVHAESFXZTRIF-UHFFFAOYSA-N
MW442.37 g/mol
LogP3.50
Rot. Bonds4

About N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide

N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide (PubChem CID 111495333) has the molecular formula C17H23IN4S and a molecular weight of 442.37 g/mol. Its IUPAC name is N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
PubChem CID111495333
Molecular FormulaC17H23IN4S
Molecular Weight442.37 g/mol
Exact Mass442.07
IUPAC NameN-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)N2CCc3ccccc32)s1.I
InChIInChI=1S/C17H22N4S.HI/c1-3-14-12-20-16(22-14)8-10-19-17(18-2)21-11-9-13-6-4-5-7-15(13)21;/h4-7,12H,3,8-11H2,1-2H3,(H,18,19);1H
InChIKeyYAVHAESFXZTRIF-UHFFFAOYSA-N
XLogP3.50
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531205
N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroindole-1-carboximidamide
CID 111495398
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111465752
N'-methyl-N-pentyl-2,3-dihydroindole-1-carboximidamide
CID 110984242
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111512727
N-[2-(diethylamino)ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984243
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111511005
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111512349
N-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984951
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111511006
N'-methyl-N-(2-piperidin-1-ylethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984997
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512833

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide (CID 111495333) is N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide is CCc1cnc(CCN/C(=N\C)N2CCc3ccccc32)s1.I.
What is the InChIKey of N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The InChIKey is YAVHAESFXZTRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4S.HI/c1-3-14-12-20-16(22-14)8-10-19-17(18-2)21-11-9-13-6-4-5-7-15(13)21;/h4-7,12H,3,8-11H2,1-2H3,(H,18,19);1H.
What are the key properties of N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide?
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide has a molecular weight of 442.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111495333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).