1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C17H23IN6 — CID 110996484

IUPAC1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccnn1C.I
InChIInChI=1S/C17H22N6.HI/c1-18-17(21-12-14-8-10-22-23(14)2)19-9-7-13-11-20-16-6-4-3-5-15(13)16;/h3-6,8,10-11,20H,7,9,12H2,1-2H3,(H2,18,19,21);1H
InChIKeyWOVMNQDRBUREDA-UHFFFAOYSA-N
MW438.32 g/mol
LogP2.43
Rot. Bonds5

About 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 110996484) has the molecular formula C17H23IN6 and a molecular weight of 438.32 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID110996484
Molecular FormulaC17H23IN6
Molecular Weight438.32 g/mol
Exact Mass438.10
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccnn1C.I
InChIInChI=1S/C17H22N6.HI/c1-18-17(21-12-14-8-10-22-23(14)2)19-9-7-13-11-20-16-6-4-3-5-15(13)16;/h3-6,8,10-11,20H,7,9,12H2,1-2H3,(H2,18,19,21);1H
InChIKeyWOVMNQDRBUREDA-UHFFFAOYSA-N
XLogP2.43
TPSA70.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 52.43
H-Bond Donors ≤ 53
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

2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955412
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 110996166
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111779710
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110997474
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 110997009
1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110997377
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584561
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 75535407
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111592834
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584562
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110996704
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111621081

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 110996484) is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccnn1C.I.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is WOVMNQDRBUREDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6.HI/c1-18-17(21-12-14-8-10-22-23(14)2)19-9-7-13-11-20-16-6-4-3-5-15(13)16;/h3-6,8,10-11,20H,7,9,12H2,1-2H3,(H2,18,19,21);1H.
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 438.32 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110996484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).