(3E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-(2-morpholin-4-ylethoxyimino)indol-5-ol;hydrochloride

C22H22ClN5O6 — CID 162664087

IUPAC(3E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-(2-morpholin-4-ylethoxyimino)indol-5-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2[nH]c(O)c(C3=Nc4ccc(O)cc4/C3=N\OCCN3CCOCC3)c2c1
InChIInChI=1S/C22H21N5O6.ClH/c28-14-2-4-18-16(12-14)20(25-33-10-7-26-5-8-32-9-6-26)21(23-18)19-15-11-13(27(30)31)1-3-17(15)24-22(19)29;/h1-4,11-12,24,28-29H,5-10H2;1H/b25-20+;
InChIKeyZMMZIFGXOITCIR-UDLBSFQBSA-N
MW487.90 g/mol
LogP3.10
Rot. Bonds6

About (3E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-(2-morpholin-4-ylethoxyimino)indol-5-ol;hydrochloride

(3E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-(2-morpholin-4-ylethoxyimino)indol-5-ol;hydrochloride (PubChem CID 162664087) has the molecular formula C22H22ClN5O6 and a molecular weight of 487.90 g/mol. Its IUPAC name is (3E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-(2-morpholin-4-ylethoxyimino)indol-5-ol;hydrochloride.

Molecular Properties

Compound Name(3E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-(2-morpholin-4-ylethoxyimino)indol-5-ol;hydrochloride
PubChem CID162664087
Molecular FormulaC22H22ClN5O6
Molecular Weight487.90 g/mol
Exact Mass487.13
IUPAC Name(3E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-(2-morpholin-4-ylethoxyimino)indol-5-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2[nH]c(O)c(C3=Nc4ccc(O)cc4/C3=N\OCCN3CCOCC3)c2c1
InChIInChI=1S/C22H21N5O6.ClH/c28-14-2-4-18-16(12-14)20(25-33-10-7-26-5-8-32-9-6-26)21(23-18)19-15-11-13(27(30)31)1-3-17(15)24-22(19)29;/h1-4,11-12,24,28-29H,5-10H2;1H/b25-20+;
InChIKeyZMMZIFGXOITCIR-UDLBSFQBSA-N
XLogP3.10
TPSA145.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.90
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

3-[(3E)-5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol;hydrochloride
CID 155069281
(3E)-3-(2-aminoethoxyimino)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-5-ol
CID 162661553
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-[(3E)-5-fluoro-3-(2-morpholin-4-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride
CID 142752483
5-fluoro-3-[5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 142579241
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
3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-5-nitro-1H-indol-2-ol
CID 135856969
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
6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride
CID 135897899
5-bromo-3-[3-[2-[1-(2-propoxyethyl)piperidin-4-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 167595551

Frequently Asked Questions

What is the IUPAC name of (3E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-(2-morpholin-4-ylethoxyimino)indol-5-ol;hydrochloride?
The IUPAC name of (3E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-(2-morpholin-4-ylethoxyimino)indol-5-ol;hydrochloride (CID 162664087) is (3E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-(2-morpholin-4-ylethoxyimino)indol-5-ol;hydrochloride.
What is the SMILES notation for (3E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-(2-morpholin-4-ylethoxyimino)indol-5-ol;hydrochloride?
The canonical SMILES for (3E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-(2-morpholin-4-ylethoxyimino)indol-5-ol;hydrochloride is Cl.O=[N+]([O-])c1ccc2[nH]c(O)c(C3=Nc4ccc(O)cc4/C3=N\OCCN3CCOCC3)c2c1.
What is the InChIKey of (3E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-(2-morpholin-4-ylethoxyimino)indol-5-ol;hydrochloride?
The InChIKey is ZMMZIFGXOITCIR-UDLBSFQBSA-N. The full InChI is InChI=1S/C22H21N5O6.ClH/c28-14-2-4-18-16(12-14)20(25-33-10-7-26-5-8-32-9-6-26)21(23-18)19-15-11-13(27(30)31)1-3-17(15)24-22(19)29;/h1-4,11-12,24,28-29H,5-10H2;1H/b25-20+;.
What are the key properties of (3E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-(2-morpholin-4-ylethoxyimino)indol-5-ol;hydrochloride?
(3E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-(2-morpholin-4-ylethoxyimino)indol-5-ol;hydrochloride has a molecular weight of 487.90 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-(2-morpholin-4-ylethoxyimino)indol-5-ol;hydrochloride is sourced from PubChem (CID 162664087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).