2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C18H25IN6 — CID 111955412

IUPAC2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1ccnn1C.I
InChIInChI=1S/C18H24N6.HI/c1-13-4-5-16-14(11-21-17(16)10-13)6-8-20-18(19-2)22-12-15-7-9-23-24(15)3;/h4-5,7,9-11,21H,6,8,12H2,1-3H3,(H2,19,20,22);1H
InChIKeyPRIMVMXRARYFKY-UHFFFAOYSA-N
MW452.34 g/mol
LogP2.74
Rot. Bonds5

About 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111955412) has the molecular formula C18H25IN6 and a molecular weight of 452.34 g/mol. Its IUPAC name is 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111955412
Molecular FormulaC18H25IN6
Molecular Weight452.34 g/mol
Exact Mass452.12
IUPAC Name2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1ccnn1C.I
InChIInChI=1S/C18H24N6.HI/c1-13-4-5-16-14(11-21-17(16)10-13)6-8-20-18(19-2)22-12-15-7-9-23-24(15)3;/h4-5,7,9-11,21H,6,8,12H2,1-3H3,(H2,19,20,22);1H
InChIKeyPRIMVMXRARYFKY-UHFFFAOYSA-N
XLogP2.74
TPSA70.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 52.74
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

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110996484
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111974184
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111973659
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111264534
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111092552
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127001
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111973650
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111974519
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368247
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111973982
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111973598
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111973744

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111955412) is 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1ccnn1C.I.
What is the InChIKey of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is PRIMVMXRARYFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6.HI/c1-13-4-5-16-14(11-21-17(16)10-13)6-8-20-18(19-2)22-12-15-7-9-23-24(15)3;/h4-5,7,9-11,21H,6,8,12H2,1-3H3,(H2,19,20,22);1H.
What are the key properties of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 452.34 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111955412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).