(E)-3-[2-fluoro-4-[[2-(1H-indol-4-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide

C20H20FN3O2 — CID 118150296

IUPAC(E)-3-[2-fluoro-4-[[2-(1H-indol-4-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(CNCCc2cccc3[nH]ccc23)cc1F)NO
InChIInChI=1S/C20H20FN3O2/c21-18-12-14(4-5-16(18)6-7-20(25)24-26)13-22-10-8-15-2-1-3-19-17(15)9-11-23-19/h1-7,9,11-12,22-23,26H,8,10,13H2,(H,24,25)/b7-6+
InChIKeyKKFXNUIFYVEFGQ-VOTSOKGWSA-N
MW353.40 g/mol
LogP3.16
Rot. Bonds7

About (E)-3-[2-fluoro-4-[[2-(1H-indol-4-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[2-fluoro-4-[[2-(1H-indol-4-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 118150296) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is (E)-3-[2-fluoro-4-[[2-(1H-indol-4-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-fluoro-4-[[2-(1H-indol-4-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID118150296
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name(E)-3-[2-fluoro-4-[[2-(1H-indol-4-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(CNCCc2cccc3[nH]ccc23)cc1F)NO
InChIInChI=1S/C20H20FN3O2/c21-18-12-14(4-5-16(18)6-7-20(25)24-26)13-22-10-8-15-2-1-3-19-17(15)9-11-23-19/h1-7,9,11-12,22-23,26H,8,10,13H2,(H,24,25)/b7-6+
InChIKeyKKFXNUIFYVEFGQ-VOTSOKGWSA-N
XLogP3.16
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-fluoro-4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118150300
(E)-3-[2-fluoro-4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;3-methylidene-1,2-dihydropyrrole
CID 144858703
(E)-3-[2-fluoro-4-[[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;(3Z)-penta-1,3-diene
CID 144858757
(E)-N-hydroxy-3-[4-[[2-(1H-indol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 74539651
(E)-N-hydroxy-3-[4-[[2-(1H-pyrrolo[3,2-c]pyridin-4-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 74539142
(E)-3-[4-[[2-(9H-carbazol-1-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118150430
(E)-3-[4-[[ethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118150331
(E)-N-hydroxy-3-[4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 74539649
N-(1H-indol-4-ylmethyl)-2-(3-methylphenyl)ethanamine
CID 63002267
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-nitrophenyl]prop-2-enamide
CID 20579387
2-(1H-indol-3-yl)-N-(1H-indol-4-ylmethyl)ethanamine
CID 17221038
2,3-dihydro-1H-pyrrole;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 144858680

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-4-[[2-(1H-indol-4-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[2-fluoro-4-[[2-(1H-indol-4-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 118150296) is (E)-3-[2-fluoro-4-[[2-(1H-indol-4-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[2-fluoro-4-[[2-(1H-indol-4-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[2-fluoro-4-[[2-(1H-indol-4-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc(CNCCc2cccc3[nH]ccc23)cc1F)NO.
What is the InChIKey of (E)-3-[2-fluoro-4-[[2-(1H-indol-4-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is KKFXNUIFYVEFGQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H20FN3O2/c21-18-12-14(4-5-16(18)6-7-20(25)24-26)13-22-10-8-15-2-1-3-19-17(15)9-11-23-19/h1-7,9,11-12,22-23,26H,8,10,13H2,(H,24,25)/b7-6+.
What are the key properties of (E)-3-[2-fluoro-4-[[2-(1H-indol-4-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[2-fluoro-4-[[2-(1H-indol-4-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 353.40 g/mol, XLogP of 3.16, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-4-[[2-(1H-indol-4-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 118150296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).