5-fluoro-3-[(3E)-5-fluoro-3-(2-morpholin-4-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride

C22H21ClF2N4O3 — CID 142752483

IUPAC5-fluoro-3-[(3E)-5-fluoro-3-(2-morpholin-4-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride
SMILESCl.Oc1[nH]c2ccc(F)cc2c1C1=Nc2ccc(F)cc2/C1=N\OCCN1CCOCC1
InChIInChI=1S/C22H20F2N4O3.ClH/c23-13-1-3-17-15(11-13)19(22(29)26-17)21-20(16-12-14(24)2-4-18(16)25-21)27-31-10-7-28-5-8-30-9-6-28;/h1-4,11-12,26,29H,5-10H2;1H/b27-20+;
InChIKeyJZJCTWMZEMHQFN-PQAWYCKWSA-N
MW462.88 g/mol
LogP3.76
Rot. Bonds5

About 5-fluoro-3-[(3E)-5-fluoro-3-(2-morpholin-4-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride

5-fluoro-3-[(3E)-5-fluoro-3-(2-morpholin-4-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride (PubChem CID 142752483) has the molecular formula C22H21ClF2N4O3 and a molecular weight of 462.88 g/mol. Its IUPAC name is 5-fluoro-3-[(3E)-5-fluoro-3-(2-morpholin-4-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride.

Molecular Properties

Compound Name5-fluoro-3-[(3E)-5-fluoro-3-(2-morpholin-4-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride
PubChem CID142752483
Molecular FormulaC22H21ClF2N4O3
Molecular Weight462.88 g/mol
Exact Mass462.13
IUPAC Name5-fluoro-3-[(3E)-5-fluoro-3-(2-morpholin-4-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride
SMILESCl.Oc1[nH]c2ccc(F)cc2c1C1=Nc2ccc(F)cc2/C1=N\OCCN1CCOCC1
InChIInChI=1S/C22H20F2N4O3.ClH/c23-13-1-3-17-15(11-13)19(22(29)26-17)21-20(16-12-14(24)2-4-18(16)25-21)27-31-10-7-28-5-8-30-9-6-28;/h1-4,11-12,26,29H,5-10H2;1H/b27-20+;
InChIKeyJZJCTWMZEMHQFN-PQAWYCKWSA-N
XLogP3.76
TPSA82.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.88
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-3-[5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 142579241
(3E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-(2-morpholin-4-ylethoxyimino)indol-5-ol;hydrochloride
CID 162664087
3-[(3E)-5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol;hydrochloride
CID 155069281
3-[(3E)-5-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-5-nitro-1H-indol-2-ol
CID 155069277
3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 135779823
5-iodo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 142752450
5-bromo-3-[(3E)-3-(2-cyclohexylethoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;methane
CID 157186105
5-fluoro-3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 142752486
1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethanone
CID 170658214
(1S,4S)-1-tert-butyl-5-[2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 170551236
5-bromo-3-[3-[2-[1-(2-propoxyethyl)piperidin-4-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 167595551
5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 147783468

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[(3E)-5-fluoro-3-(2-morpholin-4-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride?
The IUPAC name of 5-fluoro-3-[(3E)-5-fluoro-3-(2-morpholin-4-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride (CID 142752483) is 5-fluoro-3-[(3E)-5-fluoro-3-(2-morpholin-4-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride.
What is the SMILES notation for 5-fluoro-3-[(3E)-5-fluoro-3-(2-morpholin-4-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride?
The canonical SMILES for 5-fluoro-3-[(3E)-5-fluoro-3-(2-morpholin-4-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride is Cl.Oc1[nH]c2ccc(F)cc2c1C1=Nc2ccc(F)cc2/C1=N\OCCN1CCOCC1.
What is the InChIKey of 5-fluoro-3-[(3E)-5-fluoro-3-(2-morpholin-4-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride?
The InChIKey is JZJCTWMZEMHQFN-PQAWYCKWSA-N. The full InChI is InChI=1S/C22H20F2N4O3.ClH/c23-13-1-3-17-15(11-13)19(22(29)26-17)21-20(16-12-14(24)2-4-18(16)25-21)27-31-10-7-28-5-8-30-9-6-28;/h1-4,11-12,26,29H,5-10H2;1H/b27-20+;.
What are the key properties of 5-fluoro-3-[(3E)-5-fluoro-3-(2-morpholin-4-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride?
5-fluoro-3-[(3E)-5-fluoro-3-(2-morpholin-4-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride has a molecular weight of 462.88 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(3E)-5-fluoro-3-(2-morpholin-4-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride is sourced from PubChem (CID 142752483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).