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

C23H23ClFN5O4 — CID 155069281

IUPAC3-[(3E)-5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2[nH]c(O)c(C3=Nc4ccc(F)cc4/C3=N\OCCN3CCCCC3)c2c1
InChIInChI=1S/C23H22FN5O4.ClH/c24-14-4-6-19-17(12-14)21(27-33-11-10-28-8-2-1-3-9-28)22(25-19)20-16-13-15(29(31)32)5-7-18(16)26-23(20)30;/h4-7,12-13,26,30H,1-3,8-11H2;1H/b27-21+;
InChIKeyDQIGQFKOLXVATQ-XTNAOULASA-N
MW487.92 g/mol
LogP4.68
Rot. Bonds6

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

3-[(3E)-5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol;hydrochloride (PubChem CID 155069281) has the molecular formula C23H23ClFN5O4 and a molecular weight of 487.92 g/mol. Its IUPAC name is 3-[(3E)-5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol;hydrochloride.

Molecular Properties

Compound Name3-[(3E)-5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol;hydrochloride
PubChem CID155069281
Molecular FormulaC23H23ClFN5O4
Molecular Weight487.92 g/mol
Exact Mass487.14
IUPAC Name3-[(3E)-5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2[nH]c(O)c(C3=Nc4ccc(F)cc4/C3=N\OCCN3CCCCC3)c2c1
InChIInChI=1S/C23H22FN5O4.ClH/c24-14-4-6-19-17(12-14)21(27-33-11-10-28-8-2-1-3-9-28)22(25-19)20-16-13-15(29(31)32)5-7-18(16)26-23(20)30;/h4-7,12-13,26,30H,1-3,8-11H2;1H/b27-21+;
InChIKeyDQIGQFKOLXVATQ-XTNAOULASA-N
XLogP4.68
TPSA116.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Analyze 3-[(3E)-5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-fluoro-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol
CID 142752471
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
5-fluoro-3-[(3E)-5-fluoro-3-(2-morpholin-4-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride
CID 142752483
(3E)-3-(2-aminoethoxyimino)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-5-ol
CID 162661553
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-iodo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 142752450
3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 135779823
6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride
CID 135897899
(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-fluoro-2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-one
CID 135873274

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol;hydrochloride?
The IUPAC name of 3-[(3E)-5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol;hydrochloride (CID 155069281) is 3-[(3E)-5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol;hydrochloride.
What is the SMILES notation for 3-[(3E)-5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol;hydrochloride?
The canonical SMILES for 3-[(3E)-5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol;hydrochloride is Cl.O=[N+]([O-])c1ccc2[nH]c(O)c(C3=Nc4ccc(F)cc4/C3=N\OCCN3CCCCC3)c2c1.
What is the InChIKey of 3-[(3E)-5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol;hydrochloride?
The InChIKey is DQIGQFKOLXVATQ-XTNAOULASA-N. The full InChI is InChI=1S/C23H22FN5O4.ClH/c24-14-4-6-19-17(12-14)21(27-33-11-10-28-8-2-1-3-9-28)22(25-19)20-16-13-15(29(31)32)5-7-18(16)26-23(20)30;/h4-7,12-13,26,30H,1-3,8-11H2;1H/b27-21+;.
What are the key properties of 3-[(3E)-5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol;hydrochloride?
3-[(3E)-5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol;hydrochloride has a molecular weight of 487.92 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol;hydrochloride is sourced from PubChem (CID 155069281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).