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

C23H24FN5O2 — CID 142752486

IUPAC5-fluoro-3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESOc1[nH]c2ccc(F)cc2c1C1=Nc2ccccc2/C1=N\OCCNC1CCNCC1
InChIInChI=1S/C23H24FN5O2/c24-14-5-6-19-17(13-14)20(23(30)28-19)22-21(16-3-1-2-4-18(16)27-22)29-31-12-11-26-15-7-9-25-10-8-15/h1-6,13,15,25-26,28,30H,7-12H2/b29-21+
InChIKeyNSWPRDHVDNYGOA-XHLNEMQHSA-N
MW421.48 g/mol
LogP3.21
Rot. Bonds6

About 5-fluoro-3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol

5-fluoro-3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol (PubChem CID 142752486) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 5-fluoro-3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-fluoro-3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol
PubChem CID142752486
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name5-fluoro-3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESOc1[nH]c2ccc(F)cc2c1C1=Nc2ccccc2/C1=N\OCCNC1CCNCC1
InChIInChI=1S/C23H24FN5O2/c24-14-5-6-19-17(13-14)20(23(30)28-19)22-21(16-3-1-2-4-18(16)27-22)29-31-12-11-26-15-7-9-25-10-8-15/h1-6,13,15,25-26,28,30H,7-12H2/b29-21+
InChIKeyNSWPRDHVDNYGOA-XHLNEMQHSA-N
XLogP3.21
TPSA94.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.21
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

3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride
CID 162670039
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
5-fluoro-3-[5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 142579241
(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-3-[(3E)-5-fluoro-3-(2-morpholin-4-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride
CID 142752483
methyl 3-[(3E)-3-(2-bromoethoxyimino)indol-2-yl]-2-hydroxy-1H-indole-5-carboxylate
CID 142579235
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
(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
5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 147783468
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-[(3E)-3-[2-[2-hydroxypropyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 172952138
5-bromo-3-[(3E)-3-[2-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 136980960

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The IUPAC name of 5-fluoro-3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol (CID 142752486) is 5-fluoro-3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol.
What is the SMILES notation for 5-fluoro-3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 5-fluoro-3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol is Oc1[nH]c2ccc(F)cc2c1C1=Nc2ccccc2/C1=N\OCCNC1CCNCC1.
What is the InChIKey of 5-fluoro-3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The InChIKey is NSWPRDHVDNYGOA-XHLNEMQHSA-N. The full InChI is InChI=1S/C23H24FN5O2/c24-14-5-6-19-17(13-14)20(23(30)28-19)22-21(16-3-1-2-4-18(16)27-22)29-31-12-11-26-15-7-9-25-10-8-15/h1-6,13,15,25-26,28,30H,7-12H2/b29-21+.
What are the key properties of 5-fluoro-3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
5-fluoro-3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol has a molecular weight of 421.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 142752486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).