(E)-3-[2-fluoro-4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;3-methylidene-1,2-dihydropyrrole

C25H27FN4O2 — CID 144858703

IUPAC(E)-3-[2-fluoro-4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;3-methylidene-1,2-dihydropyrrole
SMILESC=C1C=CNC1.O=C(/C=C/c1ccc(CNCCc2ccc3[nH]ccc3c2)cc1F)NO
InChIInChI=1S/C20H20FN3O2.C5H7N/c21-18-12-15(1-3-16(18)4-6-20(25)24-26)13-22-9-7-14-2-5-19-17(11-14)8-10-23-19;1-5-2-3-6-4-5/h1-6,8,10-12,22-23,26H,7,9,13H2,(H,24,25);2-3,6H,1,4H2/b6-4+;
InChIKeyAQWHQYMPBUDRDJ-CVDVRWGVSA-N
MW434.52 g/mol
LogP3.82
Rot. Bonds7

About (E)-3-[2-fluoro-4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;3-methylidene-1,2-dihydropyrrole

(E)-3-[2-fluoro-4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;3-methylidene-1,2-dihydropyrrole (PubChem CID 144858703) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is (E)-3-[2-fluoro-4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;3-methylidene-1,2-dihydropyrrole.

Molecular Properties

Compound Name(E)-3-[2-fluoro-4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;3-methylidene-1,2-dihydropyrrole
PubChem CID144858703
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name(E)-3-[2-fluoro-4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;3-methylidene-1,2-dihydropyrrole
SMILESC=C1C=CNC1.O=C(/C=C/c1ccc(CNCCc2ccc3[nH]ccc3c2)cc1F)NO
InChIInChI=1S/C20H20FN3O2.C5H7N/c21-18-12-15(1-3-16(18)4-6-20(25)24-26)13-22-9-7-14-2-5-19-17(11-14)8-10-23-19;1-5-2-3-6-4-5/h1-6,8,10-12,22-23,26H,7,9,13H2,(H,24,25);2-3,6H,1,4H2/b6-4+;
InChIKeyAQWHQYMPBUDRDJ-CVDVRWGVSA-N
XLogP3.82
TPSA89.18 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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)-N-hydroxy-3-[4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 74539649
(E)-3-[2-fluoro-4-[[2-(1H-indol-4-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118150296
(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-5-yl)ethylamino]methyl]phenyl]-4-phenylbut-2-enamide
CID 118150418
(E)-3-[2-fluoro-4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118150300
(E)-N-hydroxy-3-[4-[[2-(1H-indol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 74539651
N-(1H-indol-5-ylmethyl)prop-2-en-1-amine
CID 53274484
(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-(2,3-dimethyl-1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane
CID 144858739
methyl 4-[(1H-indol-5-ylmethylamino)methyl]benzoate
CID 118070071
4-[(1H-indol-5-ylmethylamino)methyl]benzaldehyde
CID 178072305
2-(1H-indol-5-yl)-N-methylethanamine
CID 82374641

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;3-methylidene-1,2-dihydropyrrole?
The IUPAC name of (E)-3-[2-fluoro-4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;3-methylidene-1,2-dihydropyrrole (CID 144858703) is (E)-3-[2-fluoro-4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;3-methylidene-1,2-dihydropyrrole.
What is the SMILES notation for (E)-3-[2-fluoro-4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;3-methylidene-1,2-dihydropyrrole?
The canonical SMILES for (E)-3-[2-fluoro-4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;3-methylidene-1,2-dihydropyrrole is C=C1C=CNC1.O=C(/C=C/c1ccc(CNCCc2ccc3[nH]ccc3c2)cc1F)NO.
What is the InChIKey of (E)-3-[2-fluoro-4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;3-methylidene-1,2-dihydropyrrole?
The InChIKey is AQWHQYMPBUDRDJ-CVDVRWGVSA-N. The full InChI is InChI=1S/C20H20FN3O2.C5H7N/c21-18-12-15(1-3-16(18)4-6-20(25)24-26)13-22-9-7-14-2-5-19-17(11-14)8-10-23-19;1-5-2-3-6-4-5/h1-6,8,10-12,22-23,26H,7,9,13H2,(H,24,25);2-3,6H,1,4H2/b6-4+;.
What are the key properties of (E)-3-[2-fluoro-4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;3-methylidene-1,2-dihydropyrrole?
(E)-3-[2-fluoro-4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;3-methylidene-1,2-dihydropyrrole has a molecular weight of 434.52 g/mol, XLogP of 3.82, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;3-methylidene-1,2-dihydropyrrole is sourced from PubChem (CID 144858703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).