1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine

C20H27F3N4 — CID 111984187

IUPAC1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
SMILESC/N=C(\NCCCc1c[nH]c2ccccc12)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C20H27F3N4/c1-24-19(27-16-10-8-15(9-11-16)20(21,22)23)25-12-4-5-14-13-26-18-7-3-2-6-17(14)18/h2-3,6-7,13,15-16,26H,4-5,8-12H2,1H3,(H2,24,25,27)
InChIKeyOFNPSVURXKAOKY-UHFFFAOYSA-N
MW380.46 g/mol
LogP4.39
Rot. Bonds5

About 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine

1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine (PubChem CID 111984187) has the molecular formula C20H27F3N4 and a molecular weight of 380.46 g/mol. Its IUPAC name is 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine.

Molecular Properties

Compound Name1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
PubChem CID111984187
Molecular FormulaC20H27F3N4
Molecular Weight380.46 g/mol
Exact Mass380.22
IUPAC Name1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
SMILESC/N=C(\NCCCc1c[nH]c2ccccc12)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C20H27F3N4/c1-24-19(27-16-10-8-15(9-11-16)20(21,22)23)25-12-4-5-14-13-26-18-7-3-2-6-17(14)18/h2-3,6-7,13,15-16,26H,4-5,8-12H2,1H3,(H2,24,25,27)
InChIKeyOFNPSVURXKAOKY-UHFFFAOYSA-N
XLogP4.39
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111984168
methyl 4-[[N-[3-(1H-indol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111984563
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111984174
1-(1-butylpiperidin-4-yl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide
CID 111984656
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide
CID 111984252
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111988908
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine
CID 111753236
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111984431
1-[2-(2-fluorophenyl)ethyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111753365
1-[3-(1H-indol-3-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111548071
1-(3-ethylsulfinylcyclohexyl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 109439447
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111983557

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
The IUPAC name of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine (CID 111984187) is 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine.
What is the SMILES notation for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
The canonical SMILES for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine is C/N=C(\NCCCc1c[nH]c2ccccc12)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
The InChIKey is OFNPSVURXKAOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4/c1-24-19(27-16-10-8-15(9-11-16)20(21,22)23)25-12-4-5-14-13-26-18-7-3-2-6-17(14)18/h2-3,6-7,13,15-16,26H,4-5,8-12H2,1H3,(H2,24,25,27).
What are the key properties of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine has a molecular weight of 380.46 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine is sourced from PubChem (CID 111984187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).