1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine

C20H23FN6O2 — CID 111972620

IUPAC1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
SMILESC/N=C(\NCCNc1ccc([N+](=O)[O-])cc1)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C20H23FN6O2/c1-22-20(25-11-10-23-16-3-5-17(6-4-16)27(28)29)24-9-8-14-13-26-19-7-2-15(21)12-18(14)19/h2-7,12-13,23,26H,8-11H2,1H3,(H2,22,24,25)
InChIKeyTZNATDVDDWQBMQ-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.03
Rot. Bonds8

About 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine (PubChem CID 111972620) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
PubChem CID111972620
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
SMILESC/N=C(\NCCNc1ccc([N+](=O)[O-])cc1)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C20H23FN6O2/c1-22-20(25-11-10-23-16-3-5-17(6-4-16)27(28)29)24-9-8-14-13-26-19-7-2-15(21)12-18(14)19/h2-7,12-13,23,26H,8-11H2,1H3,(H2,22,24,25)
InChIKeyTZNATDVDDWQBMQ-UHFFFAOYSA-N
XLogP3.03
TPSA107.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111972382
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111972603
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111788208
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
1-tert-butyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111547136
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111544590
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110996501
3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111972408
3-fluoro-N-[2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide
CID 111972084
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111339965
2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111972523
1-[3-(diethylamino)propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111972056

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine?
The IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine (CID 111972620) is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine?
The canonical SMILES for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine is C/N=C(\NCCNc1ccc([N+](=O)[O-])cc1)NCCc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine?
The InChIKey is TZNATDVDDWQBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-22-20(25-11-10-23-16-3-5-17(6-4-16)27(28)29)24-9-8-14-13-26-19-7-2-15(21)12-18(14)19/h2-7,12-13,23,26H,8-11H2,1H3,(H2,22,24,25).
What are the key properties of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine?
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine has a molecular weight of 398.44 g/mol, XLogP of 3.03, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 111972620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).