1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine

C20H22FN5O2 — CID 111888055

IUPAC1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C20H22FN5O2/c1-2-22-20(25-12-14-4-3-5-17(10-14)26(27)28)23-9-8-15-13-24-19-11-16(21)6-7-18(15)19/h3-7,10-11,13,24H,2,8-9,12H2,1H3,(H2,22,23,25)
InChIKeyAOQRYOJMHNBORD-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.51
Rot. Bonds7

About 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine

1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111888055) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine
PubChem CID111888055
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C20H22FN5O2/c1-2-22-20(25-12-14-4-3-5-17(10-14)26(27)28)23-9-8-15-13-24-19-11-16(21)6-7-18(15)19/h3-7,10-11,13,24H,2,8-9,12H2,1H3,(H2,22,23,25)
InChIKeyAOQRYOJMHNBORD-UHFFFAOYSA-N
XLogP3.51
TPSA95.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111230270
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111888571
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111888071
N-[3-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111888959
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377467
N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111888089
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111888012
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377466
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110996502
N-ethyl-3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111972474
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111972382
2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111888256

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine (CID 111888055) is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCCc1c[nH]c2cc(F)ccc12.
What is the InChIKey of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is AOQRYOJMHNBORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-2-22-20(25-12-14-4-3-5-17(10-14)26(27)28)23-9-8-15-13-24-19-11-16(21)6-7-18(15)19/h3-7,10-11,13,24H,2,8-9,12H2,1H3,(H2,22,23,25).
What are the key properties of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine?
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 383.43 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111888055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).