2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine

C23H26N6 — CID 111973982

IUPAC2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C23H26N6/c1-17-8-9-21-19(15-26-22(21)12-17)10-11-25-23(24-2)27-13-18-14-28-29(16-18)20-6-4-3-5-7-20/h3-9,12,14-16,26H,10-11,13H2,1-2H3,(H2,24,25,27)
InChIKeyTYJRBHQCJPEAIZ-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.57
Rot. Bonds6

About 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine

2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine (PubChem CID 111973982) has the molecular formula C23H26N6 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
PubChem CID111973982
Molecular FormulaC23H26N6
Molecular Weight386.50 g/mol
Exact Mass386.22
IUPAC Name2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C23H26N6/c1-17-8-9-21-19(15-26-22(21)12-17)10-11-25-23(24-2)27-13-18-14-28-29(16-18)20-6-4-3-5-7-20/h3-9,12,14-16,26H,10-11,13H2,1-2H3,(H2,24,25,27)
InChIKeyTYJRBHQCJPEAIZ-UHFFFAOYSA-N
XLogP3.57
TPSA70.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.57
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'}

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Related Compounds

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110997300
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111972698
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111230357
1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111973886
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-[(1-phenylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111227893
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955412
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377106
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-(4-methylphenoxy)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111277497

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine (CID 111973982) is 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine is C/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The InChIKey is TYJRBHQCJPEAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6/c1-17-8-9-21-19(15-26-22(21)12-17)10-11-25-23(24-2)27-13-18-14-28-29(16-18)20-6-4-3-5-7-20/h3-9,12,14-16,26H,10-11,13H2,1-2H3,(H2,24,25,27).
What are the key properties of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine has a molecular weight of 386.50 g/mol, XLogP of 3.57, 6 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-[(1-phenylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111973982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).