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

C22H24FN3O3 — CID 118150300

IUPAC(E)-3-[2-fluoro-4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(CN(CCO)CCc2cccc3[nH]ccc23)cc1F)NO
InChIInChI=1S/C22H24FN3O3/c23-20-14-16(4-5-18(20)6-7-22(28)25-29)15-26(12-13-27)11-9-17-2-1-3-21-19(17)8-10-24-21/h1-8,10,14,24,27,29H,9,11-13,15H2,(H,25,28)/b7-6+
InChIKeyOJBLDYWZNUKFFF-VOTSOKGWSA-N
MW397.45 g/mol
LogP2.86
Rot. Bonds9

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

(E)-3-[2-fluoro-4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 118150300) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is (E)-3-[2-fluoro-4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-fluoro-4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID118150300
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name(E)-3-[2-fluoro-4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(CN(CCO)CCc2cccc3[nH]ccc23)cc1F)NO
InChIInChI=1S/C22H24FN3O3/c23-20-14-16(4-5-18(20)6-7-22(28)25-29)15-26(12-13-27)11-9-17-2-1-3-21-19(17)8-10-24-21/h1-8,10,14,24,27,29H,9,11-13,15H2,(H,25,28)/b7-6+
InChIKeyOJBLDYWZNUKFFF-VOTSOKGWSA-N
XLogP2.86
TPSA88.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(1H-indol-4-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118150296
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
(E)-3-[4-[[ethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118150331
ethane;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 90853890
(E)-N-hydroxy-3-[5-[[2-hydroxyethyl-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]amino]methyl]-2-pyridinyl]prop-2-enamide
CID 118150802
(E)-N-hydroxy-3-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]prop-2-enamide
CID 20579430
2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 20579304
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 11158415
N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-6-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838547
(E)-3-[2-fluoro-4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;3-methylidene-1,2-dihydropyrrole
CID 144858703
2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(cyclopropylmethyl)carbamate
CID 20579313
(E)-3-[4-[[acetyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579514

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[2-fluoro-4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 118150300) is (E)-3-[2-fluoro-4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[2-fluoro-4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[2-fluoro-4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc(CN(CCO)CCc2cccc3[nH]ccc23)cc1F)NO.
What is the InChIKey of (E)-3-[2-fluoro-4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is OJBLDYWZNUKFFF-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H24FN3O3/c23-20-14-16(4-5-18(20)6-7-22(28)25-29)15-26(12-13-27)11-9-17-2-1-3-21-19(17)8-10-24-21/h1-8,10,14,24,27,29H,9,11-13,15H2,(H,25,28)/b7-6+.
What are the key properties of (E)-3-[2-fluoro-4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[2-fluoro-4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 397.45 g/mol, XLogP of 2.86, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 118150300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).