2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

C19H28F3N5 — CID 111973918

IUPAC2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCCc1c[nH]c2cc(C)ccc12
InChIInChI=1S/C19H28F3N5/c1-14-5-6-16-15(12-26-17(16)11-14)7-9-25-18(23-2)24-8-4-10-27(3)13-19(20,21)22/h5-6,11-12,26H,4,7-10,13H2,1-3H3,(H2,23,24,25)
InChIKeyTYVPVGVNBZWMIT-UHFFFAOYSA-N
MW383.46 g/mol
LogP3.07
Rot. Bonds8

About 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (PubChem CID 111973918) has the molecular formula C19H28F3N5 and a molecular weight of 383.46 g/mol. Its IUPAC name is 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
PubChem CID111973918
Molecular FormulaC19H28F3N5
Molecular Weight383.46 g/mol
Exact Mass383.23
IUPAC Name2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCCc1c[nH]c2cc(C)ccc12
InChIInChI=1S/C19H28F3N5/c1-14-5-6-16-15(12-26-17(16)11-14)7-9-25-18(23-2)24-8-4-10-27(3)13-19(20,21)22/h5-6,11-12,26H,4,7-10,13H2,1-3H3,(H2,23,24,25)
InChIKeyTYVPVGVNBZWMIT-UHFFFAOYSA-N
XLogP3.07
TPSA55.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 110996723
1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111973940
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111973964
1-[3-(dimethylamino)propyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111888705
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111973790
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111938313
N,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111973793
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111888806
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111608451
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111973628
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127001
1-(3-cyclopentyloxypropyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111974437

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (CID 111973918) is 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is C/N=C(\NCCCN(C)CC(F)(F)F)NCCc1c[nH]c2cc(C)ccc12.
What is the InChIKey of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The InChIKey is TYVPVGVNBZWMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5/c1-14-5-6-16-15(12-26-17(16)11-14)7-9-25-18(23-2)24-8-4-10-27(3)13-19(20,21)22/h5-6,11-12,26H,4,7-10,13H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine has a molecular weight of 383.46 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is sourced from PubChem (CID 111973918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).