3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride

C23H26ClN5O2 — CID 162670039

IUPAC3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride
SMILESCl.Oc1[nH]c2ccccc2c1C1=Nc2ccccc2/C1=N\OCCNC1CCNCC1
InChIInChI=1S/C23H25N5O2.ClH/c29-23-20(16-5-1-3-7-18(16)27-23)22-21(17-6-2-4-8-19(17)26-22)28-30-14-13-25-15-9-11-24-12-10-15;/h1-8,15,24-25,27,29H,9-14H2;1H/b28-21+;
InChIKeyABDZSVZUCJWVMU-HUPDFLJJSA-N
MW439.95 g/mol
LogP3.49
Rot. Bonds6

About 3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride

3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride (PubChem CID 162670039) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride.

Molecular Properties

Compound Name3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride
PubChem CID162670039
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Name3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride
SMILESCl.Oc1[nH]c2ccccc2c1C1=Nc2ccccc2/C1=N\OCCNC1CCNCC1
InChIInChI=1S/C23H25N5O2.ClH/c29-23-20(16-5-1-3-7-18(16)27-23)22-21(17-6-2-4-8-19(17)26-22)28-30-14-13-25-15-9-11-24-12-10-15;/h1-8,15,24-25,27,29H,9-14H2;1H/b28-21+;
InChIKeyABDZSVZUCJWVMU-HUPDFLJJSA-N
XLogP3.49
TPSA94.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.49
H-Bond Donors ≤ 54
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-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 142752486
(3R,4S,5R,6R)-2-[2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 135544152
1-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethanone
CID 169132941
2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxy-N,N-dimethylacetamide
CID 135436304
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
2-[[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-dimethyl-(1-methylpiperidin-1-ium-4-yl)azanium
CID 163896906
5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 147783468
methyl 3-[(3E)-3-(2-bromoethoxyimino)indol-2-yl]-2-hydroxy-1H-indole-5-carboxylate
CID 142579235
N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-2-[[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyacetamide
CID 174104439
5-bromo-3-[3-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 169132952
5-bromo-3-[(3E)-3-[2-[2-hydroxypropyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 172952138

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride?
The IUPAC name of 3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride (CID 162670039) is 3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride.
What is the SMILES notation for 3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride?
The canonical SMILES for 3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride is Cl.Oc1[nH]c2ccccc2c1C1=Nc2ccccc2/C1=N\OCCNC1CCNCC1.
What is the InChIKey of 3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride?
The InChIKey is ABDZSVZUCJWVMU-HUPDFLJJSA-N. The full InChI is InChI=1S/C23H25N5O2.ClH/c29-23-20(16-5-1-3-7-18(16)27-23)22-21(17-6-2-4-8-19(17)26-22)28-30-14-13-25-15-9-11-24-12-10-15;/h1-8,15,24-25,27,29H,9-14H2;1H/b28-21+;.
What are the key properties of 3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride?
3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride has a molecular weight of 439.95 g/mol, XLogP of 3.49, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride is sourced from PubChem (CID 162670039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).