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

C20H22F3IN4 — CID 111295472

IUPAC1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCc1cc2ccccc2[nH]1.I
InChIInChI=1S/C20H21F3N4.HI/c1-24-19(26-13-17-12-15-4-2-3-5-18(15)27-17)25-11-10-14-6-8-16(9-7-14)20(21,22)23;/h2-9,12,27H,10-11,13H2,1H3,(H2,24,25,26);1H
InChIKeyKVNHALSAKLJTQZ-UHFFFAOYSA-N
MW502.32 g/mol
LogP4.71
Rot. Bonds5

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

1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111295472) has the molecular formula C20H22F3IN4 and a molecular weight of 502.32 g/mol. Its IUPAC name is 1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111295472
Molecular FormulaC20H22F3IN4
Molecular Weight502.32 g/mol
Exact Mass502.08
IUPAC Name1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCc1cc2ccccc2[nH]1.I
InChIInChI=1S/C20H21F3N4.HI/c1-24-19(26-13-17-12-15-4-2-3-5-18(15)27-17)25-11-10-14-6-8-16(9-7-14)20(21,22)23;/h2-9,12,27H,10-11,13H2,1H3,(H2,24,25,26);1H
InChIKeyKVNHALSAKLJTQZ-UHFFFAOYSA-N
XLogP4.71
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.32
LogP ≤ 54.71
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421271
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111136371
1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613699
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111245890
1-[2-(2-chlorophenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111882826
1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871714
1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine
CID 111130538
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192288
1-[2-(furan-2-yl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
CID 111356692
1-[(3-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111877154
1-[(2-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111265302
1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine
CID 47091801

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111295472) is 1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCc1cc2ccccc2[nH]1.I.
What is the InChIKey of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is KVNHALSAKLJTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4.HI/c1-24-19(26-13-17-12-15-4-2-3-5-18(15)27-17)25-11-10-14-6-8-16(9-7-14)20(21,22)23;/h2-9,12,27H,10-11,13H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 502.32 g/mol, XLogP of 4.71, 5 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-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111295472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).