1-(2,2-dicyclopropylethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine

C20H27FN4 — CID 111691028

IUPAC1-(2,2-dicyclopropylethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCC(C1CC1)C1CC1
InChIInChI=1S/C20H27FN4/c1-22-20(25-12-18(13-2-3-13)14-4-5-14)23-9-8-15-11-24-19-10-16(21)6-7-17(15)19/h6-7,10-11,13-14,18,24H,2-5,8-9,12H2,1H3,(H2,22,23,25)
InChIKeyLNPYFNCARUTVTC-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.45
Rot. Bonds7

About 1-(2,2-dicyclopropylethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine

1-(2,2-dicyclopropylethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine (PubChem CID 111691028) has the molecular formula C20H27FN4 and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-(2,2-dicyclopropylethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2,2-dicyclopropylethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
PubChem CID111691028
Molecular FormulaC20H27FN4
Molecular Weight342.46 g/mol
Exact Mass342.22
IUPAC Name1-(2,2-dicyclopropylethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCC(C1CC1)C1CC1
InChIInChI=1S/C20H27FN4/c1-22-20(25-12-18(13-2-3-13)14-4-5-14)23-9-8-15-11-24-19-10-16(21)6-7-17(15)19/h6-7,10-11,13-14,18,24H,2-5,8-9,12H2,1H3,(H2,22,23,25)
InChIKeyLNPYFNCARUTVTC-UHFFFAOYSA-N
XLogP3.45
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.45
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

N-[2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111887695
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111888170
2-cyclopentyl-N-[2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111888905
propan-2-yl 3-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111888313
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111888512
1-[3-(dimethylamino)propyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111888705
N-cyclopropyl-4-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111888530
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111009079
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111694115
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111888114
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111566957
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111354047

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dicyclopropylethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(2,2-dicyclopropylethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine (CID 111691028) is 1-(2,2-dicyclopropylethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(2,2-dicyclopropylethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(2,2-dicyclopropylethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine is C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCC(C1CC1)C1CC1.
What is the InChIKey of 1-(2,2-dicyclopropylethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
The InChIKey is LNPYFNCARUTVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4/c1-22-20(25-12-18(13-2-3-13)14-4-5-14)23-9-8-15-11-24-19-10-16(21)6-7-17(15)19/h6-7,10-11,13-14,18,24H,2-5,8-9,12H2,1H3,(H2,22,23,25).
What are the key properties of 1-(2,2-dicyclopropylethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
1-(2,2-dicyclopropylethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine has a molecular weight of 342.46 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dicyclopropylethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111691028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).