2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

C19H23F3IN5S — CID 111689611

IUPAC2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1nc(C(F)(F)F)cs1)NCCc1c[nH]c2cc(C)ccc12.I
InChIInChI=1S/C19H22F3N5S.HI/c1-12-3-4-14-13(10-26-15(14)9-12)5-7-24-18(23-2)25-8-6-17-27-16(11-28-17)19(20,21)22;/h3-4,9-11,26H,5-8H2,1-2H3,(H2,23,24,25);1H
InChIKeyKWJKRHLSDKNTPE-UHFFFAOYSA-N
MW537.39 g/mol
LogP4.52
Rot. Bonds6

About 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111689611) has the molecular formula C19H23F3IN5S and a molecular weight of 537.39 g/mol. Its IUPAC name is 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
PubChem CID111689611
Molecular FormulaC19H23F3IN5S
Molecular Weight537.39 g/mol
Exact Mass537.07
IUPAC Name2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1nc(C(F)(F)F)cs1)NCCc1c[nH]c2cc(C)ccc12.I
InChIInChI=1S/C19H22F3N5S.HI/c1-12-3-4-14-13(10-26-15(14)9-12)5-7-24-18(23-2)25-8-6-17-27-16(11-28-17)19(20,21)22;/h3-4,9-11,26H,5-8H2,1-2H3,(H2,23,24,25);1H
InChIKeyKWJKRHLSDKNTPE-UHFFFAOYSA-N
XLogP4.52
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.39
LogP ≤ 54.52
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-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688990
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688223
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-propan-2-ylguanidine;hydroiodide
CID 111127001
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687647
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-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111973918
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111608451
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689784
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111689239
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111974184
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688953

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111689611) is 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is C/N=C(\NCCc1nc(C(F)(F)F)cs1)NCCc1c[nH]c2cc(C)ccc12.I.
What is the InChIKey of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The InChIKey is KWJKRHLSDKNTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5S.HI/c1-12-3-4-14-13(10-26-15(14)9-12)5-7-24-18(23-2)25-8-6-17-27-16(11-28-17)19(20,21)22;/h3-4,9-11,26H,5-8H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 537.39 g/mol, XLogP of 4.52, 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-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111689611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).