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

C19H21IN6 — CID 110984621

IUPACN'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nncn1-c1ccccc1)N1CCc2ccccc21.I
InChIInChI=1S/C19H20N6.HI/c1-20-19(24-12-11-15-7-5-6-10-17(15)24)21-13-18-23-22-14-25(18)16-8-3-2-4-9-16;/h2-10,14H,11-13H2,1H3,(H,20,21);1H
InChIKeyNVBGHBYYRQYMRW-UHFFFAOYSA-N
MW460.32 g/mol
LogP3.02
Rot. Bonds3

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

N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide (PubChem CID 110984621) has the molecular formula C19H21IN6 and a molecular weight of 460.32 g/mol. Its IUPAC name is N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
PubChem CID110984621
Molecular FormulaC19H21IN6
Molecular Weight460.32 g/mol
Exact Mass460.09
IUPAC NameN'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nncn1-c1ccccc1)N1CCc2ccccc21.I
InChIInChI=1S/C19H20N6.HI/c1-20-19(24-12-11-15-7-5-6-10-17(15)24)21-13-18-23-22-14-25(18)16-8-3-2-4-9-16;/h2-10,14H,11-13H2,1H3,(H,20,21);1H
InChIKeyNVBGHBYYRQYMRW-UHFFFAOYSA-N
XLogP3.02
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-2-(2,3-dihydroindol-1-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 129403536
N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221013
4-(3-methoxyphenyl)-N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290958
methyl 1-[N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254453
N'-methyl-3-(2-methylphenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119142938
N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-2,3-dihydroindole-1-carboximidamide
CID 110985056
N-(2-hydroxy-2-phenylethyl)-N'-methyl-2,3-dihydroindole-1-carboximidamide
CID 119116456
N-[2-(diethylamino)ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984243
N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983974
2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982026
2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119116485
N-(furan-3-ylmethyl)-N'-methyl-2,3-dihydroindole-1-carboximidamide
CID 119116402

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide (CID 110984621) is N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide is C/N=C(\NCc1nncn1-c1ccccc1)N1CCc2ccccc21.I.
What is the InChIKey of N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The InChIKey is NVBGHBYYRQYMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6.HI/c1-20-19(24-12-11-15-7-5-6-10-17(15)24)21-13-18-23-22-14-25(18)16-8-3-2-4-9-16;/h2-10,14H,11-13H2,1H3,(H,20,21);1H.
What are the key properties of N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide has a molecular weight of 460.32 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110984621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).