1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine

C12H16N4 — CID 47091801

IUPAC1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C12H16N4/c1-13-12(14-2)15-8-10-7-9-5-3-4-6-11(9)16-10/h3-7,16H,8H2,1-2H3,(H2,13,14,15)
InChIKeyJIWWMRLZTMHFSH-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.46
Rot. Bonds2

About 1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine

1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine (PubChem CID 47091801) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine
PubChem CID47091801
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C12H16N4/c1-13-12(14-2)15-8-10-7-9-5-3-4-6-11(9)16-10/h3-7,16H,8H2,1-2H3,(H2,13,14,15)
InChIKeyJIWWMRLZTMHFSH-UHFFFAOYSA-N
XLogP1.46
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine
CID 111130538
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111136371
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962373
1-(1H-indol-2-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110968674
1-[(2-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111265302
1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 110974245
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610242
1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421271
1-[(3-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111877154
1-[2-(2-chlorophenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111882826
1-(1H-indol-2-ylmethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857329
1-[2-(furan-2-yl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
CID 111356692

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine?
The IUPAC name of 1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine (CID 47091801) is 1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine.
What is the SMILES notation for 1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine?
The canonical SMILES for 1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine is C/N=C(\NC)NCc1cc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine?
The InChIKey is JIWWMRLZTMHFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-13-12(14-2)15-8-10-7-9-5-3-4-6-11(9)16-10/h3-7,16H,8H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine?
1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine has a molecular weight of 216.29 g/mol, XLogP of 1.46, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine is sourced from PubChem (CID 47091801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).