N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide

C21H31IN6S — CID 110984351

IUPACN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCc1nnc(SC)n1C1CCCC1)N1CCc2ccccc21.I
InChIInChI=1S/C21H30N6S.HI/c1-22-20(26-15-13-16-8-3-6-11-18(16)26)23-14-7-12-19-24-25-21(28-2)27(19)17-9-4-5-10-17;/h3,6,8,11,17H,4-5,7,9-10,12-15H2,1-2H3,(H,22,23);1H
InChIKeyCTHBTUKKRRQTHP-UHFFFAOYSA-N
MW526.49 g/mol
LogP4.30
Rot. Bonds6

About N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide (PubChem CID 110984351) has the molecular formula C21H31IN6S and a molecular weight of 526.49 g/mol. Its IUPAC name is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
PubChem CID110984351
Molecular FormulaC21H31IN6S
Molecular Weight526.49 g/mol
Exact Mass526.14
IUPAC NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCc1nnc(SC)n1C1CCCC1)N1CCc2ccccc21.I
InChIInChI=1S/C21H30N6S.HI/c1-22-20(26-15-13-16-8-3-6-11-18(16)26)23-14-7-12-19-24-25-21(28-2)27(19)17-9-4-5-10-17;/h3,6,8,11,17H,4-5,7,9-10,12-15H2,1-2H3,(H,22,23);1H
InChIKeyCTHBTUKKRRQTHP-UHFFFAOYSA-N
XLogP4.30
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 54.30
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

1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135652
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192379
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 51213819
3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273600
N'-methyl-N-pentyl-2,3-dihydroindole-1-carboximidamide
CID 110984242
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111348854
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320547
N-cyclopentyl-3-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 110983412
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183221
3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid
CID 122000614
1-(2-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea
CID 51290563
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111261366

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide (CID 110984351) is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide is C/N=C(\NCCCc1nnc(SC)n1C1CCCC1)N1CCc2ccccc21.I.
What is the InChIKey of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The InChIKey is CTHBTUKKRRQTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6S.HI/c1-22-20(26-15-13-16-8-3-6-11-18(16)26)23-14-7-12-19-24-25-21(28-2)27(19)17-9-4-5-10-17;/h3,6,8,11,17H,4-5,7,9-10,12-15H2,1-2H3,(H,22,23);1H.
What are the key properties of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide?
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide has a molecular weight of 526.49 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110984351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).