1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C19H19F3N4 — CID 111421271

IUPAC1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(C(F)(F)F)cc1)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C19H19F3N4/c1-23-18(24-11-13-6-8-15(9-7-13)19(20,21)22)25-12-16-10-14-4-2-3-5-17(14)26-16/h2-10,26H,11-12H2,1H3,(H2,23,24,25)
InChIKeyLSHYSMIMVKCLOB-UHFFFAOYSA-N
MW360.38 g/mol
LogP4.05
Rot. Bonds4

About 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111421271) has the molecular formula C19H19F3N4 and a molecular weight of 360.38 g/mol. Its IUPAC name is 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111421271
Molecular FormulaC19H19F3N4
Molecular Weight360.38 g/mol
Exact Mass360.16
IUPAC Name1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(C(F)(F)F)cc1)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C19H19F3N4/c1-23-18(24-11-13-6-8-15(9-7-13)19(20,21)22)25-12-16-10-14-4-2-3-5-17(14)26-16/h2-10,26H,11-12H2,1H3,(H2,23,24,25)
InChIKeyLSHYSMIMVKCLOB-UHFFFAOYSA-N
XLogP4.05
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.05
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-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295472
1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871714
1-[(3-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111877154
1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine
CID 47091801
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111136371
1-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-2-ylmethyl)-2-methylguanidine
CID 111844765
1-[(2-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111265302
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610242
1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine
CID 111130538
1-(1H-indol-2-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110968674
1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 110974245
1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613699

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111421271) is 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccc(C(F)(F)F)cc1)NCc1cc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is LSHYSMIMVKCLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4/c1-23-18(24-11-13-6-8-15(9-7-13)19(20,21)22)25-12-16-10-14-4-2-3-5-17(14)26-16/h2-10,26H,11-12H2,1H3,(H2,23,24,25).
What are the key properties of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 360.38 g/mol, XLogP of 4.05, 4 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-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111421271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).